2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione

C34H47NO4 — CID 140910232

IUPAC2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](N4C(=O)c5ccccc5C4=O)C3)CCC[C@]12C
InChIInChI=1S/C34H47NO4/c1-22(9-7-17-33(2,3)39)29-15-16-30-24(10-8-18-34(29,30)4)14-13-23-19-25(21-26(36)20-23)35-31(37)27-11-5-6-12-28(27)32(35)38/h5-6,11-14,22,25-26,29-30,36,39H,7-10,15-21H2,1-4H3/b23-13+,24-14+/t22-,25+,26-,29-,30+,34-/m1/s1
InChIKeyBVLUDCYOZAKYLT-FFJPPNCTSA-N
MW533.75 g/mol
LogP6.84
Rot. Bonds7

About 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione

2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione (PubChem CID 140910232) has the molecular formula C34H47NO4 and a molecular weight of 533.75 g/mol. Its IUPAC name is 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione
PubChem CID140910232
Molecular FormulaC34H47NO4
Molecular Weight533.75 g/mol
Exact Mass533.35
IUPAC Name2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](N4C(=O)c5ccccc5C4=O)C3)CCC[C@]12C
InChIInChI=1S/C34H47NO4/c1-22(9-7-17-33(2,3)39)29-15-16-30-24(10-8-18-34(29,30)4)14-13-23-19-25(21-26(36)20-23)35-31(37)27-11-5-6-12-28(27)32(35)38/h5-6,11-14,22,25-26,29-30,36,39H,7-10,15-21H2,1-4H3/b23-13+,24-14+/t22-,25+,26-,29-,30+,34-/m1/s1
InChIKeyBVLUDCYOZAKYLT-FFJPPNCTSA-N
XLogP6.84
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
5-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 162884538
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)cyclohexane-1,3-diol
CID 10344326
trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(4-hydroxybutoxy)cyclohexan-1-ol
CID 73294107
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-(methoxymethoxy)-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 123575693
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
cis-(1S,3Z,4R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
CID 20839694
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
N-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]-4-(trifluoromethylsulfanyl)benzamide
CID 140910257

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione (CID 140910232) is 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@@H](N4C(=O)c5ccccc5C4=O)C3)CCC[C@]12C.
What is the InChIKey of 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione?
The InChIKey is BVLUDCYOZAKYLT-FFJPPNCTSA-N. The full InChI is InChI=1S/C34H47NO4/c1-22(9-7-17-33(2,3)39)29-15-16-30-24(10-8-18-34(29,30)4)14-13-23-19-25(21-26(36)20-23)35-31(37)27-11-5-6-12-28(27)32(35)38/h5-6,11-14,22,25-26,29-30,36,39H,7-10,15-21H2,1-4H3/b23-13+,24-14+/t22-,25+,26-,29-,30+,34-/m1/s1.
What are the key properties of 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione?
2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione has a molecular weight of 533.75 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3E,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxycyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 140910232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).