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Sclareol

CAT: 0926-FS74088-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0926-FS74088-01Size:25 g
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CAS Number
515-03-7
MDL Number
MFCD00869558
Smiles
C[C@]12CCCC ([C@@H]1CC[C@@] ([C@@H]2CC[C@] (C) (C=C) O) (C) O) (C) C
Molecular Formula
C20H36O2
Molecular Weight
308.5 g/mol
Controlled
No

Chemical Information

Sclareol

Sclareol is a labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea. It has a role as an antimicrobial agent, an antifungal agent, a fragrance, an apoptosis inducer and a plant metabolite.

CAS Number515-03-7
PubChem CID163263
IUPAC Name(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Molecular FormulaC20H36O2
Molecular Weight308.5
XLogP4.9
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity429
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
InChI
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKey
XVULBTBTFGYVRC-HHUCQEJWSA-N
Chemical Structure
2D Structure
2D structure of Sclareol
CAS: 515-03-7
CID: 163263
Formula: C20H36O2
MW: 308.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.5
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass308.271530387
Monoisotopic Mass308.271530387
Topological Polar Surface Area40.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity429
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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