trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol

C34H58O2Si — CID 11060454

IUPACtrans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C34H58O2Si/c1-23(2)24(3)14-15-25(4)30-18-19-31-27(13-12-20-34(30,31)9)16-17-28-21-29(22-32(35)26(28)5)36-37(10,11)33(6,7)8/h14-17,23-25,29-32,35H,5,12-13,18-22H2,1-4,6-11H3/b15-14+,27-16+,28-17+/t24-,25+,29+,30+,31-,32-,34+/m0/s1
InChIKeyQAGNTHOJEGTRBR-DQAADWALSA-N
MW526.92 g/mol
LogP9.64
Rot. Bonds7

About trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol

trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol (PubChem CID 11060454) has the molecular formula C34H58O2Si and a molecular weight of 526.92 g/mol. Its IUPAC name is trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
PubChem CID11060454
Molecular FormulaC34H58O2Si
Molecular Weight526.92 g/mol
Exact Mass526.42
IUPAC Nametrans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C34H58O2Si/c1-23(2)24(3)14-15-25(4)30-18-19-31-27(13-12-20-34(30,31)9)16-17-28-21-29(22-32(35)26(28)5)36-37(10,11)33(6,7)8/h14-17,23-25,29-32,35H,5,12-13,18-22H2,1-4,6-11H3/b15-14+,27-16+,28-17+/t24-,25+,29+,30+,31-,32-,34+/m0/s1
InChIKeyQAGNTHOJEGTRBR-DQAADWALSA-N
XLogP9.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 59.64
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 trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol?
The IUPAC name of trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol (CID 11060454) is trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol?
The canonical SMILES for trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol is C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol?
The InChIKey is QAGNTHOJEGTRBR-DQAADWALSA-N. The full InChI is InChI=1S/C34H58O2Si/c1-23(2)24(3)14-15-25(4)30-18-19-31-27(13-12-20-34(30,31)9)16-17-28-21-29(22-32(35)26(28)5)36-37(10,11)33(6,7)8/h14-17,23-25,29-32,35H,5,12-13,18-22H2,1-4,6-11H3/b15-14+,27-16+,28-17+/t24-,25+,29+,30+,31-,32-,34+/m0/s1.
What are the key properties of trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol?
trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol has a molecular weight of 526.92 g/mol, XLogP of 9.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3E,5R)-3-[(2E)-2-[(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]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 11060454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).