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

C29H60O3Si2 — CID 18636595

IUPAC3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
SMILESCCCCCC(C)(CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O3Si2/c1-11-15-16-22-29(8,32-33(9,10)28(5,6)7)23-21-25-19-20-27(26(25)18-17-24-30)31-34(12-2,13-3)14-4/h19,26-27,30H,11-18,20-24H2,1-10H3/t26-,27+,29?/m1/s1
InChIKeyZJNADQOMJFAHPW-QZIBZCQVSA-N
MW512.97 g/mol
LogP9.24
Rot. Bonds17

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

3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol (PubChem CID 18636595) has the molecular formula C29H60O3Si2 and a molecular weight of 512.97 g/mol. Its IUPAC name is 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
PubChem CID18636595
Molecular FormulaC29H60O3Si2
Molecular Weight512.97 g/mol
Exact Mass512.41
IUPAC Name3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol
SMILESCCCCCC(C)(CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCCO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O3Si2/c1-11-15-16-22-29(8,32-33(9,10)28(5,6)7)23-21-25-19-20-27(26(25)18-17-24-30)31-34(12-2,13-3)14-4/h19,26-27,30H,11-18,20-24H2,1-10H3/t26-,27+,29?/m1/s1
InChIKeyZJNADQOMJFAHPW-QZIBZCQVSA-N
XLogP9.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
The IUPAC name of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol (CID 18636595) is 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol is CCCCCC(C)(CCC1=CC[C@H](O[Si](CC)(CC)CC)[C@@H]1CCCO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
The InChIKey is ZJNADQOMJFAHPW-QZIBZCQVSA-N. The full InChI is InChI=1S/C29H60O3Si2/c1-11-15-16-22-29(8,32-33(9,10)28(5,6)7)23-21-25-19-20-27(26(25)18-17-24-30)31-34(12-2,13-3)14-4/h19,26-27,30H,11-18,20-24H2,1-10H3/t26-,27+,29?/m1/s1.
What are the key properties of 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol?
3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol has a molecular weight of 512.97 g/mol, XLogP of 9.24, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]propan-1-ol is sourced from PubChem (CID 18636595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).