[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate

C29H42O5S — CID 123189339

IUPAC[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCOC(C=C1CCC[C@@]2(C)C1CCC2[C@H](C)COS(=O)(=O)c1ccc(C)cc1)C12CC1C[C@H](O)C2
InChIInChI=1S/C29H42O5S/c1-19-7-9-24(10-8-19)35(31,32)34-18-20(2)25-11-12-26-21(6-5-13-28(25,26)3)14-27(33-4)29-16-22(29)15-23(30)17-29/h7-10,14,20,22-23,25-27,30H,5-6,11-13,15-18H2,1-4H3/t20-,22?,23+,25?,26?,27?,28-,29?/m1/s1
InChIKeyISFSNNKOSCWCCB-HUMBKUDSSA-N
MW502.72 g/mol
LogP5.66
Rot. Bonds8

About [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 123189339) has the molecular formula C29H42O5S and a molecular weight of 502.72 g/mol. Its IUPAC name is [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID123189339
Molecular FormulaC29H42O5S
Molecular Weight502.72 g/mol
Exact Mass502.28
IUPAC Name[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCOC(C=C1CCC[C@@]2(C)C1CCC2[C@H](C)COS(=O)(=O)c1ccc(C)cc1)C12CC1C[C@H](O)C2
InChIInChI=1S/C29H42O5S/c1-19-7-9-24(10-8-19)35(31,32)34-18-20(2)25-11-12-26-21(6-5-13-28(25,26)3)14-27(33-4)29-16-22(29)15-23(30)17-29/h7-10,14,20,22-23,25-27,30H,5-6,11-13,15-18H2,1-4H3/t20-,22?,23+,25?,26?,27?,28-,29?/m1/s1
InChIKeyISFSNNKOSCWCCB-HUMBKUDSSA-N
XLogP5.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R)-2-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 86752122
[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 101036384
[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 88901434
[(3S)-1-[(2E)-2-[(7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
CID 58019173
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 90735496
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
CID 102165485
[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
CID 162761261
3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl 4-methylbenzenesulfonate
CID 174054136
2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl 4-methylbenzenesulfonate
CID 86746947
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6S)-6-hydroxy-6-(4-methylphenyl)hexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 15482138
1-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-methylidenebicyclo[3.1.0]hexan-3-ol
CID 89395301

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate (CID 123189339) is [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate is COC(C=C1CCC[C@@]2(C)C1CCC2[C@H](C)COS(=O)(=O)c1ccc(C)cc1)C12CC1C[C@H](O)C2.
What is the InChIKey of [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is ISFSNNKOSCWCCB-HUMBKUDSSA-N. The full InChI is InChI=1S/C29H42O5S/c1-19-7-9-24(10-8-19)35(31,32)34-18-20(2)25-11-12-26-21(6-5-13-28(25,26)3)14-27(33-4)29-16-22(29)15-23(30)17-29/h7-10,14,20,22-23,25-27,30H,5-6,11-13,15-18H2,1-4H3/t20-,22?,23+,25?,26?,27?,28-,29?/m1/s1.
What are the key properties of [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 502.72 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 123189339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).