(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one

C10H16O2 — CID 13484568

IUPAC(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCO[C@@H]1CC[C@@H]2CC(=O)C[C@@]21C
InChIInChI=1S/C10H16O2/c1-10-6-8(11)5-7(10)3-4-9(10)12-2/h7,9H,3-6H2,1-2H3/t7-,9-,10+/m1/s1
InChIKeyGVZQNHZNCWIQBG-QNSHHTMESA-N
MW168.24 g/mol
LogP1.78
Rot. Bonds1

About (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 13484568) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID13484568
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCO[C@@H]1CC[C@@H]2CC(=O)C[C@@]21C
InChIInChI=1S/C10H16O2/c1-10-6-8(11)5-7(10)3-4-9(10)12-2/h7,9H,3-6H2,1-2H3/t7-,9-,10+/m1/s1
InChIKeyGVZQNHZNCWIQBG-QNSHHTMESA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

rac-(3aR,5R,6aS)-5-methoxy-octahydropentalen-2-one
CID 10997248
3-Pivaloyl-2-methylcyclopentanol
CID 23263643
b-(5-Methoxy-1-cyclopentylcarbonyl)-cyclopentane
CID 129742543
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134856071
(3aS,9aR)-2-methoxy-3a-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-4-one
CID 135066681
(3aS,5aR,9aR)-4-methoxy-1,2,3,3a,4,5,5a,6,7,8-decahydrocyclopenta[i]inden-9-one
CID 135075573
1-[(1R,3aS,5S,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2,2-dimethylpropan-1-one
CID 643235
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10242806
(3aR,3bR,6aS,7R,7aR)-7-hydroxy-3a,3b,7a-trimethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-5-one
CID 10353518
1-(5-Hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)-2,2-dimethylpropan-1-one
CID 22298468
9-Methoxy-6,6,9-trimethyl-5alpha,8beta-tricyclo(6.3.0.0(1,5))undecan-2-one
CID 134774752
7-Butyl-5-methoxybicyclo[2.2.1]heptan-2-one
CID 12458710

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 13484568) is (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one is CO[C@@H]1CC[C@@H]2CC(=O)C[C@@]21C.
What is the InChIKey of (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is GVZQNHZNCWIQBG-QNSHHTMESA-N. The full InChI is InChI=1S/C10H16O2/c1-10-6-8(11)5-7(10)3-4-9(10)12-2/h7,9H,3-6H2,1-2H3/t7-,9-,10+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-methoxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 13484568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).