(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one

C20H30O2 — CID 163090589

IUPAC(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
SMILESCC1=CC=C[C@@]2(C)CCC3[C@@](O)(C(C)C)CC[C@@]3(C)C(=O)[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)20(22)12-11-19(5)15(20)8-10-18(4)9-6-7-14(3)16(18)17(19)21/h6-7,9,13,15-16,22H,8,10-12H2,1-5H3/t15?,16-,18+,19-,20+/m1/s1
InChIKeyXCZDELNYRRPFNI-VAILLSOISA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one

(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one (PubChem CID 163090589) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one.

Molecular Properties

Compound Name(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
PubChem CID163090589
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one
SMILESCC1=CC=C[C@@]2(C)CCC3[C@@](O)(C(C)C)CC[C@@]3(C)C(=O)[C@@H]12
InChIInChI=1S/C20H30O2/c1-13(2)20(22)12-11-19(5)15(20)8-10-18(4)9-6-7-14(3)16(18)17(19)21/h6-7,9,13,15-16,22H,8,10-12H2,1-5H3/t15?,16-,18+,19-,20+/m1/s1
InChIKeyXCZDELNYRRPFNI-VAILLSOISA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one with MolForge

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Related Compounds

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CID 162817009
3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,8-tetrahydroazulene-4,7-dione
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CID 23425776
(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one
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9-hydroxy-1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-one
CID 163182045
(1S,4aS,7S,8S,10aR)-7,8-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71525072
1,5-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 175278219
7,8-dihydroxy-2,4b,7,10a-tetramethyl-2-propan-2-yl-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-1-one
CID 54356437
[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate
CID 162996473

Frequently Asked Questions

What is the IUPAC name of (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one?
The IUPAC name of (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one (CID 163090589) is (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one.
What is the SMILES notation for (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one?
The canonical SMILES for (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one is CC1=CC=C[C@@]2(C)CCC3[C@@](O)(C(C)C)CC[C@@]3(C)C(=O)[C@@H]12.
What is the InChIKey of (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one?
The InChIKey is XCZDELNYRRPFNI-VAILLSOISA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)20(22)12-11-19(5)15(20)8-10-18(4)9-6-7-14(3)16(18)17(19)21/h6-7,9,13,15-16,22H,8,10-12H2,1-5H3/t15?,16-,18+,19-,20+/m1/s1.
What are the key properties of (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one?
(3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aR,9aS,10aR)-3-hydroxy-5a,9,10a-trimethyl-3-propan-2-yl-1,2,3a,4,5,9a-hexahydrobenzo[f]azulen-10-one is sourced from PubChem (CID 163090589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).