(3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one

C14H20O2 — CID 156581458

IUPAC(3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one
SMILESCCC1=CC(=O)[C@@]2(C)[C@@H](O)CC(C)=CC[C@@H]12
InChIInChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyIIQOUDJDCRTCJY-SGMGOOAPSA-N
MW220.31 g/mol
LogP2.63
Rot. Bonds1

About (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one

(3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one (PubChem CID 156581458) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one.

Molecular Properties

Compound Name(3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one
PubChem CID156581458
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one
SMILESCCC1=CC(=O)[C@@]2(C)[C@@H](O)CC(C)=CC[C@@H]12
InChIInChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12-,14+/m0/s1
InChIKeyIIQOUDJDCRTCJY-SGMGOOAPSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one?
The IUPAC name of (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one (CID 156581458) is (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one.
What is the SMILES notation for (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one?
The canonical SMILES for (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one is CCC1=CC(=O)[C@@]2(C)[C@@H](O)CC(C)=CC[C@@H]12.
What is the InChIKey of (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one?
The InChIKey is IIQOUDJDCRTCJY-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12-,14+/m0/s1.
What are the key properties of (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one?
(3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-3a,4,7,8-tetrahydroazulen-1-one is sourced from PubChem (CID 156581458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).