(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol

C34H60O2Si — CID 58370655

IUPAC(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C
InChIInChI=1S/C34H60O2Si/c1-23(14-15-24(2)32(7,8)35)29-16-17-30-26(13-12-18-33(29,30)9)19-25(3)34-21-27(34)20-28(22-34)36-37(10,11)31(4,5)6/h14-15,19,23-25,27-30,35H,12-13,16-18,20-22H2,1-11H3/b15-14+,26-19+/t23-,24+,25-,27?,28+,29-,30+,33-,34-/m1/s1
InChIKeyBIADQSZUSJODGE-WKYBROKCSA-N
MW528.94 g/mol
LogP9.56
Rot. Bonds8

About (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol

(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol (PubChem CID 58370655) has the molecular formula C34H60O2Si and a molecular weight of 528.94 g/mol. Its IUPAC name is (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol.

Molecular Properties

Compound Name(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol
PubChem CID58370655
Molecular FormulaC34H60O2Si
Molecular Weight528.94 g/mol
Exact Mass528.44
IUPAC Name(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C
InChIInChI=1S/C34H60O2Si/c1-23(14-15-24(2)32(7,8)35)29-16-17-30-26(13-12-18-33(29,30)9)19-25(3)34-21-27(34)20-28(22-34)36-37(10,11)31(4,5)6/h14-15,19,23-25,27-30,35H,12-13,16-18,20-22H2,1-11H3/b15-14+,26-19+/t23-,24+,25-,27?,28+,29-,30+,33-,34-/m1/s1
InChIKeyBIADQSZUSJODGE-WKYBROKCSA-N
XLogP9.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol with MolForge

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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)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol?
The IUPAC name of (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol (CID 58370655) is (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol.
What is the SMILES notation for (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol?
The canonical SMILES for (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol is C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C.
What is the InChIKey of (E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol?
The InChIKey is BIADQSZUSJODGE-WKYBROKCSA-N. The full InChI is InChI=1S/C34H60O2Si/c1-23(14-15-24(2)32(7,8)35)29-16-17-30-26(13-12-18-33(29,30)9)19-25(3)34-21-27(34)20-28(22-34)36-37(10,11)31(4,5)6/h14-15,19,23-25,27-30,35H,12-13,16-18,20-22H2,1-11H3/b15-14+,26-19+/t23-,24+,25-,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)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol?
(E,3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol has a molecular weight of 528.94 g/mol, XLogP of 9.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 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)-3-[tert-butyl(dimethyl)silyl]oxy-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-ol is sourced from PubChem (CID 58370655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).