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6β-Hydroxyhispanone

CAT: 0926-VGA71193-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VGA71193-02Size:25 mg
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CAS Number
170711-93-0
Smiles
CC1=C (C2 (CCCC (C2C (C1=O) O) (C) C) C) CCC3=COC=C3
Molecular Formula
C20H28O3
Molecular Weight
316.4 g/mol
Controlled
No

Chemical Information

6beta-Hydroxyhispanone

(1S,4As,8aS)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has been reported in Pseudodictamnus aucheri with data available.

CAS Number170711-93-0
PubChem CID15765314
IUPAC Name(1S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
Molecular FormulaC20H28O3
Molecular Weight316.4
XLogP4.4
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity519
SMILES
CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1=O)O)(C)C)C)CCC3=COC=C3
InChI
InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h8,11-12,17-18,22H,5-7,9-10H2,1-4H3/t17-,18+,20-/m1/s1
InChIKey
WTPSYXFTGTUODI-WSTZPKSXSA-N
Chemical Structure
2D Structure
2D structure of 6beta-Hydroxyhispanone
CAS: 170711-93-0
CID: 15765314
Formula: C20H28O3
MW: 316.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.4
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass316.20384475
Monoisotopic Mass316.20384475
Topological Polar Surface Area50.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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