(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one

C33H56O3Si — CID 70645172

IUPAC(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
SMILESCC[Si](CC)(CC)OC(C)(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4=O)CCC[C@]12C
InChIInChI=1S/C33H56O3Si/c1-8-37(9-2,10-3)36-31(5,6)19-11-13-24(4)28-16-17-29-25(14-12-20-32(28,29)7)21-27(23-34)33-22-26(33)15-18-30(33)35/h11,13,21,24,26-29,34H,8-10,12,14-20,22-23H2,1-7H3/b13-11+,25-21+/t24-,26-,27+,28-,29+,32-,33+/m1/s1
InChIKeyIPSSKXMMJJPBQZ-TZDBDVPESA-N
MW528.89 g/mol
LogP8.49
Rot. Bonds12

About (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one

(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one (PubChem CID 70645172) has the molecular formula C33H56O3Si and a molecular weight of 528.89 g/mol. Its IUPAC name is (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
PubChem CID70645172
Molecular FormulaC33H56O3Si
Molecular Weight528.89 g/mol
Exact Mass528.40
IUPAC Name(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
SMILESCC[Si](CC)(CC)OC(C)(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4=O)CCC[C@]12C
InChIInChI=1S/C33H56O3Si/c1-8-37(9-2,10-3)36-31(5,6)19-11-13-24(4)28-16-17-29-25(14-12-20-32(28,29)7)21-27(23-34)33-22-26(33)15-18-30(33)35/h11,13,21,24,26-29,34H,8-10,12,14-20,22-23H2,1-7H3/b13-11+,25-21+/t24-,26-,27+,28-,29+,32-,33+/m1/s1
InChIKeyIPSSKXMMJJPBQZ-TZDBDVPESA-N
XLogP8.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one
CID 58581848
[(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-bicyclo[3.1.0]hexanyl] trifluoromethanesulfonate
CID 88873152
(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58221246
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]-2-(hydroxymethyl)bicyclo[3.1.0]hexan-2-ol
CID 58581870
(2R,3E)-3-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-2-[(1R,5R)-1-bicyclo[3.1.0]hex-2-enyl]propan-1-ol
CID 58581864
1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58672946
[(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-3-hydroxy-2-[(1S,5R)-2-hydroxy-2-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl] acetate
CID 58581857
ethyl (2E)-2-[(1R,3aS,7aR)-1-[(2R)-4,4-difluoro-6-methyl-6-triethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 174105653
trans-(1R,3R)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 10363769
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
(3R)-2-(2-hydroxyethylidene)-5-[(2E)-2-[1-[(E,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 154541567
(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57111588

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one (CID 70645172) is (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one is CC[Si](CC)(CC)OC(C)(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H](CO)[C@]34C[C@H]3CCC4=O)CCC[C@]12C.
What is the InChIKey of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
The InChIKey is IPSSKXMMJJPBQZ-TZDBDVPESA-N. The full InChI is InChI=1S/C33H56O3Si/c1-8-37(9-2,10-3)36-31(5,6)19-11-13-24(4)28-16-17-29-25(14-12-20-32(28,29)7)21-27(23-34)33-22-26(33)15-18-30(33)35/h11,13,21,24,26-29,34H,8-10,12,14-20,22-23H2,1-7H3/b13-11+,25-21+/t24-,26-,27+,28-,29+,32-,33+/m1/s1.
What are the key properties of (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one has a molecular weight of 528.89 g/mol, XLogP of 8.49, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(1E,2R)-1-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-triethylsilyloxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-3-hydroxypropan-2-yl]bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 70645172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).