(1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one

C20H32O2 — CID 10494747

IUPAC(1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
SMILESCC(C)=CCCC(C)(O)[C@H]1CC[C@@]2(C)CC(=O)C(C)=CC[C@H]12
InChIInChI=1S/C20H32O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-17,22H,6,9-13H2,1-5H3/t16-,17+,19+,20?/m1/s1
InChIKeyCTLMPKXXSYQROQ-DTDSIWIMSA-N
MW304.47 g/mol
LogP4.83
Rot. Bonds4

About (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one

(1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one (PubChem CID 10494747) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one.

Molecular Properties

Compound Name(1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
PubChem CID10494747
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one
SMILESCC(C)=CCCC(C)(O)[C@H]1CC[C@@]2(C)CC(=O)C(C)=CC[C@H]12
InChIInChI=1S/C20H32O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-17,22H,6,9-13H2,1-5H3/t16-,17+,19+,20?/m1/s1
InChIKeyCTLMPKXXSYQROQ-DTDSIWIMSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
The IUPAC name of (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one (CID 10494747) is (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one.
What is the SMILES notation for (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
The canonical SMILES for (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one is CC(C)=CCCC(C)(O)[C@H]1CC[C@@]2(C)CC(=O)C(C)=CC[C@H]12.
What is the InChIKey of (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
The InChIKey is CTLMPKXXSYQROQ-DTDSIWIMSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)7-6-11-20(5,22)17-10-12-19(4)13-18(21)15(3)8-9-16(17)19/h7-8,16-17,22H,6,9-13H2,1-5H3/t16-,17+,19+,20?/m1/s1.
What are the key properties of (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one?
(1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one has a molecular weight of 304.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,8aR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,6-dimethyl-1,2,3,4,8,8a-hexahydroazulen-5-one is sourced from PubChem (CID 10494747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).