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9-Hydroxy-13E-labden-15-oic acid

CAT: 0926-HFA91547-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HFA91547-01Size:5 mg
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CAS Number
132915-47-0
MDL Number
MFCD17214873
Smiles
CC1CCC2C (CCCC2 (C1 (CCC (=CC (=O) O) C) O) C) (C) C
Molecular Formula
C20H34O3
Molecular Weight
322.5 g/mol
Controlled
No

Chemical Information

9-Hydroxy-13E-labden-15-oic acid
CAS Number132915-47-0
PubChem CID73554047
IUPAC Name(E)-5-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid
Molecular FormulaC20H34O3
Molecular Weight322.5
XLogP5.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity493
SMILES
C[C@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/C(=O)O)/C)O)(CCCC2(C)C)C
InChI
InChI=1S/C20H34O3/c1-14(13-17(21)22)9-12-20(23)15(2)7-8-16-18(3,4)10-6-11-19(16,20)5/h13,15-16,23H,6-12H2,1-5H3,(H,21,22)/b14-13+/t15-,16-,19-,20+/m0/s1
InChIKey
GVGJRMWFFTWASU-MABCWTSKSA-N
Chemical Structure
2D Structure
2D structure of 9-Hydroxy-13E-labden-15-oic acid
CAS: 132915-47-0
CID: 73554047
Formula: C20H34O3
MW: 322.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.5
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass322.25079494
Monoisotopic Mass322.25079494
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity493
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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