(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol

C23H44O2Si — CID 18636605

IUPAC(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@@H]1C(CCC(O[Si](C)(C)C(C)(C)C)C(C)CCCC)=CC[C@@H]1O
InChIInChI=1S/C23H44O2Si/c1-9-11-13-18(3)22(25-26(7,8)23(4,5)6)17-15-19-14-16-21(24)20(19)12-10-2/h10,14,18,20-22,24H,2,9,11-13,15-17H2,1,3-8H3/t18?,20-,21+,22?/m1/s1
InChIKeyZQEFPFOMQBEFFU-SGCCOESXSA-N
MW380.69 g/mol
LogP6.87
Rot. Bonds11

About (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol

(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol (PubChem CID 18636605) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol
PubChem CID18636605
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Name(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@@H]1C(CCC(O[Si](C)(C)C(C)(C)C)C(C)CCCC)=CC[C@@H]1O
InChIInChI=1S/C23H44O2Si/c1-9-11-13-18(3)22(25-26(7,8)23(4,5)6)17-15-19-14-16-21(24)20(19)12-10-2/h10,14,18,20-22,24H,2,9,11-13,15-17H2,1,3-8H3/t18?,20-,21+,22?/m1/s1
InChIKeyZQEFPFOMQBEFFU-SGCCOESXSA-N
XLogP6.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 56.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The IUPAC name of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol (CID 18636605) is (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol.
What is the SMILES notation for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The canonical SMILES for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol is C=CC[C@@H]1C(CCC(O[Si](C)(C)C(C)(C)C)C(C)CCCC)=CC[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The InChIKey is ZQEFPFOMQBEFFU-SGCCOESXSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-9-11-13-18(3)22(25-26(7,8)23(4,5)6)17-15-19-14-16-21(24)20(19)12-10-2/h10,14,18,20-22,24H,2,9,11-13,15-17H2,1,3-8H3/t18?,20-,21+,22?/m1/s1.
What are the key properties of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol?
(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol has a molecular weight of 380.69 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-prop-2-enylcyclopent-3-en-1-ol is sourced from PubChem (CID 18636605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).