3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol

C29H58O3Si2 — CID 18636627

IUPAC3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(CC[C@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCCO
InChIInChI=1S/C29H58O3Si2/c1-9-34(10-2,11-3)32-28-22-20-24(26(28)18-15-23-30)19-21-27(25-16-13-12-14-17-25)31-33(7,8)29(4,5)6/h20,25-28,30H,9-19,21-23H2,1-8H3/t26-,27+,28+/m1/s1
InChIKeyZHHDYDMEVPENEV-PKTNWEFCSA-N
MW510.95 g/mol
LogP8.85
Rot. Bonds14

About 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol

3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol (PubChem CID 18636627) has the molecular formula C29H58O3Si2 and a molecular weight of 510.95 g/mol. Its IUPAC name is 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
PubChem CID18636627
Molecular FormulaC29H58O3Si2
Molecular Weight510.95 g/mol
Exact Mass510.39
IUPAC Name3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(CC[C@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCCO
InChIInChI=1S/C29H58O3Si2/c1-9-34(10-2,11-3)32-28-22-20-24(26(28)18-15-23-30)19-21-27(25-16-13-12-14-17-25)31-33(7,8)29(4,5)6/h20,25-28,30H,9-19,21-23H2,1-8H3/t26-,27+,28+/m1/s1
InChIKeyZHHDYDMEVPENEV-PKTNWEFCSA-N
XLogP8.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 58.85
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 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
The IUPAC name of 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol (CID 18636627) is 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol is CC[Si](CC)(CC)O[C@H]1CC=C(CC[C@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)[C@H]1CCCO.
What is the InChIKey of 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
The InChIKey is ZHHDYDMEVPENEV-PKTNWEFCSA-N. The full InChI is InChI=1S/C29H58O3Si2/c1-9-34(10-2,11-3)32-28-22-20-24(26(28)18-15-23-30)19-21-27(25-16-13-12-14-17-25)31-33(7,8)29(4,5)6/h20,25-28,30H,9-19,21-23H2,1-8H3/t26-,27+,28+/m1/s1.
What are the key properties of 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol has a molecular weight of 510.95 g/mol, XLogP of 8.85, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol is sourced from PubChem (CID 18636627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).