(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one

C25H42O3 — CID 59761075

IUPAC(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one
SMILESCC[C@H](C)[C@H]1CC[C@H]2[C@H](CC(OC)OC)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIInChI=1S/C25H42O3/c1-7-17(2)19-11-12-20-18(16-23(27-5)28-6)21(13-15-24(19,20)3)25(4)14-9-8-10-22(25)26/h8,10,17-21,23H,7,9,11-16H2,1-6H3/t17-,18-,19+,20-,21-,24+,25+/m0/s1
InChIKeyOEJHDDIGIOLPBB-QTLKIFITSA-N
MW390.61 g/mol
LogP6.03
Rot. Bonds7

About (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one

(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one (PubChem CID 59761075) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one
PubChem CID59761075
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one
SMILESCC[C@H](C)[C@H]1CC[C@H]2[C@H](CC(OC)OC)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIInChI=1S/C25H42O3/c1-7-17(2)19-11-12-20-18(16-23(27-5)28-6)21(13-15-24(19,20)3)25(4)14-9-8-10-22(25)26/h8,10,17-21,23H,7,9,11-16H2,1-6H3/t17-,18-,19+,20-,21-,24+,25+/m0/s1
InChIKeyOEJHDDIGIOLPBB-QTLKIFITSA-N
XLogP6.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-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 (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one?
The IUPAC name of (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one (CID 59761075) is (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one?
The canonical SMILES for (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one is CC[C@H](C)[C@H]1CC[C@H]2[C@H](CC(OC)OC)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one?
The InChIKey is OEJHDDIGIOLPBB-QTLKIFITSA-N. The full InChI is InChI=1S/C25H42O3/c1-7-17(2)19-11-12-20-18(16-23(27-5)28-6)21(13-15-24(19,20)3)25(4)14-9-8-10-22(25)26/h8,10,17-21,23H,7,9,11-16H2,1-6H3/t17-,18-,19+,20-,21-,24+,25+/m0/s1.
What are the key properties of (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one?
(6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one has a molecular weight of 390.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4S,5S,7aR)-1-[(2S)-butan-2-yl]-4-(2,2-dimethoxyethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 59761075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).