(3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one

C13H16O2 — CID 11127386

IUPAC(3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one
SMILESCOC1=CC=C2[C@@H](C)CC(=O)[C@@]2(C)C=C1
InChIInChI=1S/C13H16O2/c1-9-8-12(14)13(2)7-6-10(15-3)4-5-11(9)13/h4-7,9H,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyJYWAKRAEGXVJDU-ZANVPECISA-N
MW204.27 g/mol
LogP2.63
Rot. Bonds1

About (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one

(3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one (PubChem CID 11127386) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one.

Molecular Properties

Compound Name(3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one
PubChem CID11127386
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one
SMILESCOC1=CC=C2[C@@H](C)CC(=O)[C@@]2(C)C=C1
InChIInChI=1S/C13H16O2/c1-9-8-12(14)13(2)7-6-10(15-3)4-5-11(9)13/h4-7,9H,8H2,1-3H3/t9-,13-/m0/s1
InChIKeyJYWAKRAEGXVJDU-ZANVPECISA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one?
The IUPAC name of (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one (CID 11127386) is (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one.
What is the SMILES notation for (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one?
The canonical SMILES for (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one is COC1=CC=C2[C@@H](C)CC(=O)[C@@]2(C)C=C1.
What is the InChIKey of (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one?
The InChIKey is JYWAKRAEGXVJDU-ZANVPECISA-N. The full InChI is InChI=1S/C13H16O2/c1-9-8-12(14)13(2)7-6-10(15-3)4-5-11(9)13/h4-7,9H,8H2,1-3H3/t9-,13-/m0/s1.
What are the key properties of (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one?
(3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-6-methoxy-3,8a-dimethyl-2,3-dihydroazulen-1-one is sourced from PubChem (CID 11127386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).