[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate

C20H34O3 — CID 162915261

IUPAC[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1CC(C)=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C20H34O3/c1-7-15(5)18(21)23-16-12-14(4)8-9-19(6)10-11-20(22,13(2)3)17(16)19/h8,13,15-17,22H,7,9-12H2,1-6H3/t15-,16+,17-,19+,20-/m1/s1
InChIKeyOAQCXNPKDNTWGN-FPPGBKCQSA-N
MW322.49 g/mol
LogP4.49
Rot. Bonds4

About [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate

[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate (PubChem CID 162915261) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
PubChem CID162915261
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1CC(C)=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C20H34O3/c1-7-15(5)18(21)23-16-12-14(4)8-9-19(6)10-11-20(22,13(2)3)17(16)19/h8,13,15-17,22H,7,9-12H2,1-6H3/t15-,16+,17-,19+,20-/m1/s1
InChIKeyOAQCXNPKDNTWGN-FPPGBKCQSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(3R,3aR,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 7020449
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-aminobenzoate
CID 25154876
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162848348
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11811741
(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
CID 163107922
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 4-hydroxybenzoate
CID 14396665
(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
CID 23425776
[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
CID 14527075
[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
CID 163195321
[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate
CID 163041294
[(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 [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate (CID 162915261) is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1CC(C)=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12.
What is the InChIKey of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate?
The InChIKey is OAQCXNPKDNTWGN-FPPGBKCQSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-15(5)18(21)23-16-12-14(4)8-9-19(6)10-11-20(22,13(2)3)17(16)19/h8,13,15-17,22H,7,9-12H2,1-6H3/t15-,16+,17-,19+,20-/m1/s1.
What are the key properties of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate?
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162915261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).