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Pentalenolactone D

CAT: 0013-GTR19228009-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228009-01Size:1 mg
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Description
Pentalenolactone D (CAS 138458-84-1) is a natural product sesquiterpenoid used in life science research. It serves as a valuable tool compound for studying microbial biosynthesis and has been investigated for its biological activity in both in vitro and in vivo experimental models.
CAS Number
138458-84-1
Smiles
CC1C (=O) OCC2C (=CC3CC (C) (C) CC123) C (O) =O
Molecular Formula
C15H20O4
Molecular Weight
264.321
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4Ar,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid
CAS Number138458-84-1
PubChem CID44715352
IUPAC Name(4aR,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid
Molecular FormulaC15H20O4
Molecular Weight264.32
XLogP2.5
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity490
SMILES
CC1C(=O)OC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C
InChI
InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/t8?,9-,11+,15-/m1/s1
InChIKey
MRLXXQBBRNRWDA-DBLSXQDMSA-N
Chemical Structure
2D Structure
2D structure of (4Ar,6aS,9aR)-1,8,8-trimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylic acid
CAS: 138458-84-1
CID: 44715352
Formula: C15H20O4
MW: 264.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.32
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass264.13615911
Monoisotopic Mass264.13615911
Topological Polar Surface Area63.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity490
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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