(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one

C13H22O2 — CID 135066681

IUPAC(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one
SMILESCOC1C[C@H]2CCCCCC(=O)[C@@]2(C)C1
InChIInChI=1S/C13H22O2/c1-13-9-11(15-2)8-10(13)6-4-3-5-7-12(13)14/h10-11H,3-9H2,1-2H3/t10-,11?,13+/m1/s1
InChIKeyHQQJVOXRWRCWPC-XEEJXUNPSA-N
MW210.32 g/mol
LogP2.95
Rot. Bonds1

About (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one

(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one (PubChem CID 135066681) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one.

Molecular Properties

Compound Name(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one
PubChem CID135066681
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one
SMILESCOC1C[C@H]2CCCCCC(=O)[C@@]2(C)C1
InChIInChI=1S/C13H22O2/c1-13-9-11(15-2)8-10(13)6-4-3-5-7-12(13)14/h10-11H,3-9H2,1-2H3/t10-,11?,13+/m1/s1
InChIKeyHQQJVOXRWRCWPC-XEEJXUNPSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one with MolForge

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Related Compounds

rac-(3aR,5R,6aS)-5-methoxy-octahydropentalen-2-one
CID 10997248
6-Ethoxy-7-methyl-1-pentylbicyclo(3.2.0)heptan-2-one
CID 175299
3-Pivaloyl-2-methylcyclopentanol
CID 23263643
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134856071
(3aS,7aR)-2-methoxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
CID 135066680
(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one
CID 135075573
(8aR)-2-methoxy-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 135075734
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
[(1R,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 21764960
1-(4-Hydroxy-2,2-dimethylcyclopentyl)propan-2-one
CID 18688690
1-(4-Hydroxy-1,2,2-trimethylcyclopentyl)propan-1-one
CID 18688693
6-Ethoxy-5-methylbicyclo[3.2.0]heptan-2-one
CID 21407129

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one?
The IUPAC name of (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one (CID 135066681) is (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one.
What is the SMILES notation for (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one?
The canonical SMILES for (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one is COC1C[C@H]2CCCCCC(=O)[C@@]2(C)C1.
What is the InChIKey of (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one?
The InChIKey is HQQJVOXRWRCWPC-XEEJXUNPSA-N. The full InChI is InChI=1S/C13H22O2/c1-13-9-11(15-2)8-10(13)6-4-3-5-7-12(13)14/h10-11H,3-9H2,1-2H3/t10-,11?,13+/m1/s1.
What are the key properties of (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one?
(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one has a molecular weight of 210.32 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one is sourced from PubChem (CID 135066681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).