1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one

C28H44O3 — CID 143259339

IUPAC1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=O)C(C)(C)C)CC[C@@H]23)CCC[C@@H]1O
InChIInChI=1S/C28H44O3/c1-19(17-31-18-26(30)27(3,4)5)23-14-15-24-22(10-8-16-28(23,24)6)13-12-21-9-7-11-25(29)20(21)2/h12-13,19,23-25,29H,2,7-11,14-18H2,1,3-6H3/b21-12-,22-13+/t19-,23-,24+,25+,28-/m1/s1
InChIKeyPCURLXWCDLPYSI-IMSGJKKVSA-N
MW428.66 g/mol
LogP6.42
Rot. Bonds6

About 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one

1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one (PubChem CID 143259339) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one
PubChem CID143259339
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=O)C(C)(C)C)CC[C@@H]23)CCC[C@@H]1O
InChIInChI=1S/C28H44O3/c1-19(17-31-18-26(30)27(3,4)5)23-14-15-24-22(10-8-16-28(23,24)6)13-12-21-9-7-11-25(29)20(21)2/h12-13,19,23-25,29H,2,7-11,14-18H2,1,3-6H3/b21-12-,22-13+/t19-,23-,24+,25+,28-/m1/s1
InChIKeyPCURLXWCDLPYSI-IMSGJKKVSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-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

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,2-dimethylheptan-3-one
CID 143259353
N-[(2S)-2-[(1R,3aS,4E)-4-[(2Z)-2-(3-hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-N,2,2-trimethylpropanamide
CID 143259306
(3Z)-3-[(2E)-2-[7a-methyl-1-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 170043411
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87510573
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2S)-1-[(2E)-3,3-dimethyl-2-prop-2-enoxyiminobutoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 25114546
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylpropanoate
CID 90882626
(6S)-6-[(4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881287
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91614550
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-1-but-2-ynoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91433766
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 89078727
methyl (2R,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2,3-dimethylheptanoate
CID 10994382
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10094239

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one (CID 143259339) is 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)COCC(=O)C(C)(C)C)CC[C@@H]23)CCC[C@@H]1O.
What is the InChIKey of 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one?
The InChIKey is PCURLXWCDLPYSI-IMSGJKKVSA-N. The full InChI is InChI=1S/C28H44O3/c1-19(17-31-18-26(30)27(3,4)5)23-14-15-24-22(10-8-16-28(23,24)6)13-12-21-9-7-11-25(29)20(21)2/h12-13,19,23-25,29H,2,7-11,14-18H2,1,3-6H3/b21-12-,22-13+/t19-,23-,24+,25+,28-/m1/s1.
What are the key properties of 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one?
1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one has a molecular weight of 428.66 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S)-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 143259339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).