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Spathulenol

CAT: 0926-FS63189-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FS63189-04Size:10 mg
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CAS Number
6750-60-3
MDL Number
MFCD17214859
Smiles
C[C@@]1 (CC[C@@H]2[C@@H]1[C@H]3[C@H] (C3 (C) C) CCC2=C) O
Molecular Formula
C15H24O
Molecular Weight
220.35 g/mol
Controlled
No

Chemical Information

Spathulenol

Spathulenol is a tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7. It has a role as a volatile oil component, a vasodilator agent, an anaesthetic and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol, a carbotricyclic compound and an olefinic compound.

CAS Number6750-60-3
PubChem CID92231
IUPAC Name(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Molecular FormulaC15H24O
Molecular Weight220.35
XLogP3.1
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity343
SMILES
C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O
InChI
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
InChIKey
FRMCCTDTYSRUBE-BGPZULBFSA-N
Chemical Structure
2D Structure
2D structure of Spathulenol
CAS: 6750-60-3
CID: 92231
Formula: C15H24O
MW: 220.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.35
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass220.182715385
Monoisotopic Mass220.182715385
Topological Polar Surface Area20.2 Ų
Heavy Atom Count16
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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