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

C24H44O2Si — CID 18636581

IUPAC(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@]1(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C24H44O2Si/c1-8-18-24(5)20(15-17-22(24)25)14-16-21(19-12-10-9-11-13-19)26-27(6,7)23(2,3)4/h8,15,19,21-22,25H,1,9-14,16-18H2,2-7H3/t21?,22-,24+/m0/s1
InChIKeyDFVBYBAIOALMOG-ZBKSJXDOSA-N
MW392.70 g/mol
LogP7.01
Rot. Bonds8

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

(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol (PubChem CID 18636581) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol
PubChem CID18636581
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Name(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@]1(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C24H44O2Si/c1-8-18-24(5)20(15-17-22(24)25)14-16-21(19-12-10-9-11-13-19)26-27(6,7)23(2,3)4/h8,15,19,21-22,25H,1,9-14,16-18H2,2-7H3/t21?,22-,24+/m0/s1
InChIKeyDFVBYBAIOALMOG-ZBKSJXDOSA-N
XLogP7.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.01
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-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol?
The IUPAC name of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol (CID 18636581) is (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol.
What is the SMILES notation for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol?
The canonical SMILES for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol is C=CC[C@]1(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CC[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol?
The InChIKey is DFVBYBAIOALMOG-ZBKSJXDOSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-8-18-24(5)20(15-17-22(24)25)14-16-21(19-12-10-9-11-13-19)26-27(6,7)23(2,3)4/h8,15,19,21-22,25H,1,9-14,16-18H2,2-7H3/t21?,22-,24+/m0/s1.
What are the key properties of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol?
(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol has a molecular weight of 392.70 g/mol, XLogP of 7.01, 8 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-3-cyclohexylpropyl]-2-methyl-2-prop-2-enylcyclopent-3-en-1-ol is sourced from PubChem (CID 18636581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).