1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one

C17H28O3 — CID 11129699

IUPAC1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one
SMILESCOC(CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21)OC
InChIInChI=1S/C17H28O3/c1-12-9-10-13-7-5-6-8-14(13)17(12,2)15(18)11-16(19-3)20-4/h9-10,12-14,16H,5-8,11H2,1-4H3/t12-,13+,14-,17-/m1/s1
InChIKeyNFIODMAKFWCOIU-UMPJEAMMSA-N
MW280.41 g/mol
LogP3.58
Rot. Bonds5

About 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one

1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one (PubChem CID 11129699) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one
PubChem CID11129699
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one
SMILESCOC(CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21)OC
InChIInChI=1S/C17H28O3/c1-12-9-10-13-7-5-6-8-14(13)17(12,2)15(18)11-16(19-3)20-4/h9-10,12-14,16H,5-8,11H2,1-4H3/t12-,13+,14-,17-/m1/s1
InChIKeyNFIODMAKFWCOIU-UMPJEAMMSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one?
The IUPAC name of 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one (CID 11129699) is 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one.
What is the SMILES notation for 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one?
The canonical SMILES for 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one is COC(CC(=O)[C@]1(C)[C@H](C)C=C[C@@H]2CCCC[C@H]21)OC.
What is the InChIKey of 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one?
The InChIKey is NFIODMAKFWCOIU-UMPJEAMMSA-N. The full InChI is InChI=1S/C17H28O3/c1-12-9-10-13-7-5-6-8-14(13)17(12,2)15(18)11-16(19-3)20-4/h9-10,12-14,16H,5-8,11H2,1-4H3/t12-,13+,14-,17-/m1/s1.
What are the key properties of 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one?
1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3,3-dimethoxypropan-1-one is sourced from PubChem (CID 11129699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).