[(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane

C35H60OSi — CID 58370673

IUPAC[(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2C[C@]12[C@H](C)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIInChI=1S/C35H60OSi/c1-23(2)24(3)15-16-25(4)30-17-18-31-28(14-13-19-34(30,31)10)20-26(5)35-22-29(35)21-32(27(35)6)36-37(11,12)33(7,8)9/h15-16,20,23-26,29-32H,6,13-14,17-19,21-22H2,1-5,7-12H3/b16-15+,28-20+/t24-,25+,26+,29?,30+,31-,32-,34+,35-/m0/s1
InChIKeyQLJZNOFIQASMAX-IKSRFXBLSA-N
MW524.95 g/mol
LogP10.61
Rot. Bonds8

About [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane

[(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane (PubChem CID 58370673) has the molecular formula C35H60OSi and a molecular weight of 524.95 g/mol. Its IUPAC name is [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane
PubChem CID58370673
Molecular FormulaC35H60OSi
Molecular Weight524.95 g/mol
Exact Mass524.44
IUPAC Name[(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2C[C@]12[C@H](C)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIInChI=1S/C35H60OSi/c1-23(2)24(3)15-16-25(4)30-17-18-31-28(14-13-19-34(30,31)10)20-26(5)35-22-29(35)21-32(27(35)6)36-37(11,12)33(7,8)9/h15-16,20,23-26,29-32H,6,13-14,17-19,21-22H2,1-5,7-12H3/b16-15+,28-20+/t24-,25+,26+,29?,30+,31-,32-,34+,35-/m0/s1
InChIKeyQLJZNOFIQASMAX-IKSRFXBLSA-N
XLogP10.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.95
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane (CID 58370673) is [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2C[C@]12[C@H](C)/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12.
What is the InChIKey of [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QLJZNOFIQASMAX-IKSRFXBLSA-N. The full InChI is InChI=1S/C35H60OSi/c1-23(2)24(3)15-16-25(4)30-17-18-31-28(14-13-19-34(30,31)10)20-26(5)35-22-29(35)21-32(27(35)6)36-37(11,12)33(7,8)9/h15-16,20,23-26,29-32H,6,13-14,17-19,21-22H2,1-5,7-12H3/b16-15+,28-20+/t24-,25+,26+,29?,30+,31-,32-,34+,35-/m0/s1.
What are the key properties of [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane?
[(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 524.95 g/mol, XLogP of 10.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-[(1E,2R)-1-[(1R,3aS,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]propan-2-yl]-2-methylidene-3-bicyclo[3.1.0]hexanyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58370673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).