(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol

C34H60O3Si — CID 46830749

IUPAC(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol
SMILESCO[C@H](/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C2
InChIInChI=1S/C34H60O3Si/c1-23(14-15-24(2)32(6,7)35)28-16-17-29-25(13-12-18-33(28,29)8)19-30(36-9)34-21-26(34)20-27(22-34)37-38(10,11)31(3,4)5/h14-15,19,23-24,26-30,35H,12-13,16-18,20-22H2,1-11H3/b15-14+,25-19+/t23-,24+,26-,27+,28-,29+,30-,33-,34+/m1/s1
InChIKeyMHJXHLQHRXFNEP-DIGPWFBYSA-N
MW544.94 g/mol
LogP8.93
Rot. Bonds9

About (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol

(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol (PubChem CID 46830749) has the molecular formula C34H60O3Si and a molecular weight of 544.94 g/mol. Its IUPAC name is (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol.

Molecular Properties

Compound Name(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol
PubChem CID46830749
Molecular FormulaC34H60O3Si
Molecular Weight544.94 g/mol
Exact Mass544.43
IUPAC Name(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol
SMILESCO[C@H](/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C2
InChIInChI=1S/C34H60O3Si/c1-23(14-15-24(2)32(6,7)35)28-16-17-29-25(13-12-18-33(28,29)8)19-30(36-9)34-21-26(34)20-27(22-34)37-38(10,11)31(3,4)5/h14-15,19,23-24,26-30,35H,12-13,16-18,20-22H2,1-11H3/b15-14+,25-19+/t23-,24+,26-,27+,28-,29+,30-,33-,34+/m1/s1
InChIKeyMHJXHLQHRXFNEP-DIGPWFBYSA-N
XLogP8.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 58.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol?
The IUPAC name of (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol (CID 46830749) is (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol.
What is the SMILES notation for (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol?
The canonical SMILES for (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol is CO[C@H](/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)[C@@]12C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C2.
What is the InChIKey of (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol?
The InChIKey is MHJXHLQHRXFNEP-DIGPWFBYSA-N. The full InChI is InChI=1S/C34H60O3Si/c1-23(14-15-24(2)32(6,7)35)28-16-17-29-25(13-12-18-33(28,29)8)19-30(36-9)34-21-26(34)20-27(22-34)37-38(10,11)31(3,4)5/h14-15,19,23-24,26-30,35H,12-13,16-18,20-22H2,1-11H3/b15-14+,25-19+/t23-,24+,26-,27+,28-,29+,30-,33-,34+/m1/s1.
What are the key properties of (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol?
(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol has a molecular weight of 544.94 g/mol, XLogP of 8.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-ol is sourced from PubChem (CID 46830749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).