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cis/trans-Nepetalactol

CAT: 0572-TRC-N390065-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N390065-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109215-55-6
Synonyms
Cyclopenta[c]pyran-1-ol, 1,4a,5,6,7,7a-hexahydro-4,7-dimethyl-, (4aS,7S,7aR)-; Cyclopenta[c]pyran-1-ol, 1,4a,5,6,7,7a-hexahydro-4,7-dimethyl- (9CI); (4aS,7S,7aR)-1,4a,5,6,7,7a-Hexahydro-4,7-dimethylcyclopenta[c]pyran-1-ol; (4aS,7S,7aR)-Nepetalactol; Nepetalactol; cis/trans-Nepetalactol
Hazard Statement
No Data Available
Smiles
C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C
Molecular Formula
C10 H16 O2
Molecular Weight
168.23
InChI
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1
Additionnal Information
IUPAC name: (4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

cis-trans-Nepetalactol

Cis-trans-nepetalactol is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer). It is a lactol and a cyclopentapyran.

CAS Number109215-55-6
PubChem CID11652906
IUPAC Name(4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
Molecular FormulaC10H16O2
Molecular Weight168.23
XLogP1.9
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity210
SMILES
C[C@H]1CC[C@H]2[C@@H]1C(OC=C2C)O
InChI
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1
InChIKey
OJGPEAXUHQRLNC-CEPLBNANSA-N
Chemical Structure
2D Structure
2D structure of cis-trans-Nepetalactol
CAS: 109215-55-6
CID: 11652906
Formula: C10H16O2
MW: 168.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.23
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass168.115029749
Monoisotopic Mass168.115029749
Topological Polar Surface Area29.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity210
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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467963Trans, cis-Nepetalactone
MBS5814830cis,trans-Germacrone
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