(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

C13H22O2 — CID 10889169

IUPAC(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESCO[C@@H]1CC[C@H]2[C@@H](C)CCCC(=O)[C@]12C
InChIInChI=1S/C13H22O2/c1-9-5-4-6-11(14)13(2)10(9)7-8-12(13)15-3/h9-10,12H,4-8H2,1-3H3/t9-,10-,12+,13+/m0/s1
InChIKeyOOASCZWWMNXZHB-YRRQLQLVSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds1

About (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one

(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 10889169) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID10889169
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESCO[C@@H]1CC[C@H]2[C@@H](C)CCCC(=O)[C@]12C
InChIInChI=1S/C13H22O2/c1-9-5-4-6-11(14)13(2)10(9)7-8-12(13)15-3/h9-10,12H,4-8H2,1-3H3/t9-,10-,12+,13+/m0/s1
InChIKeyOOASCZWWMNXZHB-YRRQLQLVSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (CID 10889169) is (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is CO[C@@H]1CC[C@H]2[C@@H](C)CCCC(=O)[C@]12C.
What is the InChIKey of (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is OOASCZWWMNXZHB-YRRQLQLVSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-5-4-6-11(14)13(2)10(9)7-8-12(13)15-3/h9-10,12H,4-8H2,1-3H3/t9-,10-,12+,13+/m0/s1.
What are the key properties of (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
(3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 210.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8S,8aS)-3-methoxy-3a,8-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 10889169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).