[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

C41H63O4PSi2 — CID 67940219

IUPAC[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@@H]2[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H63O4PSi2/c1-30-28-35-34(26-27-37(31-20-18-19-21-31)44-47(8,9)40(2,3)4)38(45-48(10,11)41(5,6)7)29-36(35)39(30)43-46(42,32-22-14-12-15-23-32)33-24-16-13-17-25-33/h12-17,22-27,31,34-39H,1,18-21,28-29H2,2-11H3/b27-26+/t34-,35+,36-,37+,38+,39?/m0/s1
InChIKeyKKFPAAWPAOUCEY-SVCWVZFRSA-N
MW707.10 g/mol
LogP11.04
Rot. Bonds11

About [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane

[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 67940219) has the molecular formula C41H63O4PSi2 and a molecular weight of 707.10 g/mol. Its IUPAC name is [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID67940219
Molecular FormulaC41H63O4PSi2
Molecular Weight707.10 g/mol
Exact Mass706.40
IUPAC Name[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C1C[C@@H]2[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H63O4PSi2/c1-30-28-35-34(26-27-37(31-20-18-19-21-31)44-47(8,9)40(2,3)4)38(45-48(10,11)41(5,6)7)29-36(35)39(30)43-46(42,32-22-14-12-15-23-32)33-24-16-13-17-25-33/h12-17,22-27,31,34-39H,1,18-21,28-29H2,2-11H3/b27-26+/t34-,35+,36-,37+,38+,39?/m0/s1
InChIKeyKKFPAAWPAOUCEY-SVCWVZFRSA-N
XLogP11.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.10
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(1S,6S,7S,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3-oxatricyclo[4.3.0.02,4]nonan-4-yl]methyl methanesulfonate
CID 57027204
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one
CID 11271463
tert-butyl-(1-cyclopentyl-3-iodoprop-2-enoxy)-dimethylsilane
CID 54075058
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3-methylphenyl)pent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67108931
(3aS,4S,5R,6aS)-5-[butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 67820758
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-[tert-butyl(dimethyl)silyl]oxy-4-ethenyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 57002540
2-diphenylphosphoryloxycyclohexan-1-ol
CID 175340118
tert-butyl-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethyl)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 58652558
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylidene-2-diphenylphosphorylethoxy]-dimethylsilane
CID 71148978
tert-butyl-[(1R)-1-[ethenyl(phenyl)phosphoryl]ethoxy]-dimethylsilane
CID 101227507
tert-butyl-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 69170270
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetradeuteriooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11730807

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane (CID 67940219) is [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is C=C1C[C@@H]2[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C3CCCC3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C1OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is KKFPAAWPAOUCEY-SVCWVZFRSA-N. The full InChI is InChI=1S/C41H63O4PSi2/c1-30-28-35-34(26-27-37(31-20-18-19-21-31)44-47(8,9)40(2,3)4)38(45-48(10,11)41(5,6)7)29-36(35)39(30)43-46(42,32-22-14-12-15-23-32)33-24-16-13-17-25-33/h12-17,22-27,31,34-39H,1,18-21,28-29H2,2-11H3/b27-26+/t34-,35+,36-,37+,38+,39?/m0/s1.
What are the key properties of [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 707.10 g/mol, XLogP of 11.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aS,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylprop-1-enyl]-4-diphenylphosphoryloxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 67940219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).