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

C23H42O2Si — CID 18636625

IUPAC(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@@H]1C(CC[C@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C23H42O2Si/c1-7-11-20-18(14-16-21(20)24)15-17-22(19-12-9-8-10-13-19)25-26(5,6)23(2,3)4/h7,14,19-22,24H,1,8-13,15-17H2,2-6H3/t20-,21+,22+/m1/s1
InChIKeyIMSXODHVHBXXHN-FSSWDIPSSA-N
MW378.67 g/mol
LogP6.62
Rot. Bonds8

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

(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol (PubChem CID 18636625) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol
PubChem CID18636625
Molecular FormulaC23H42O2Si
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@@H]1C(CC[C@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CC[C@@H]1O
InChIInChI=1S/C23H42O2Si/c1-7-11-20-18(14-16-21(20)24)15-17-22(19-12-9-8-10-13-19)25-26(5,6)23(2,3)4/h7,14,19-22,24H,1,8-13,15-17H2,2-6H3/t20-,21+,22+/m1/s1
InChIKeyIMSXODHVHBXXHN-FSSWDIPSSA-N
XLogP6.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 56.62
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-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The IUPAC name of (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol (CID 18636625) is (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol.
What is the SMILES notation for (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The canonical SMILES for (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol is C=CC[C@@H]1C(CC[C@H](O[Si](C)(C)C(C)(C)C)C2CCCCC2)=CC[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The InChIKey is IMSXODHVHBXXHN-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-7-11-20-18(14-16-21(20)24)15-17-22(19-12-9-8-10-13-19)25-26(5,6)23(2,3)4/h7,14,19-22,24H,1,8-13,15-17H2,2-6H3/t20-,21+,22+/m1/s1.
What are the key properties of (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol?
(1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol has a molecular weight of 378.67 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-2-prop-2-enylcyclopent-3-en-1-ol is sourced from PubChem (CID 18636625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).