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

C14H18O2 — CID 139586350

IUPAC(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one
SMILESCCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2O
InChIInChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1
InChIKeyUCCFSWQSMDQYHO-GXTWGEPZSA-N
MW218.30 g/mol
LogP2.55
Rot. Bonds1

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

(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one (PubChem CID 139586350) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one.

Molecular Properties

Compound Name(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one
PubChem CID139586350
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one
SMILESCCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2O
InChIInChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1
InChIKeyUCCFSWQSMDQYHO-GXTWGEPZSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one?
The IUPAC name of (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one (CID 139586350) is (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one.
What is the SMILES notation for (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one?
The canonical SMILES for (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one is CCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2O.
What is the InChIKey of (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one?
The InChIKey is UCCFSWQSMDQYHO-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one?
(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one is sourced from PubChem (CID 139586350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).