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

C24H46O2Si — CID 18636601

IUPAC(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@@H]1C(CCC(O[Si](C)(C)C(C)(C)C)C(C)CCCCC)=CC[C@@H]1O
InChIInChI=1S/C24H46O2Si/c1-9-11-12-14-19(3)23(26-27(7,8)24(4,5)6)18-16-20-15-17-22(25)21(20)13-10-2/h10,15,19,21-23,25H,2,9,11-14,16-18H2,1,3-8H3/t19?,21-,22+,23?/m1/s1
InChIKeyCXQDWRFFJRODOY-JZEAKTPCSA-N
MW394.72 g/mol
LogP7.26
Rot. Bonds12

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

(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol (PubChem CID 18636601) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol
PubChem CID18636601
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol
SMILESC=CC[C@@H]1C(CCC(O[Si](C)(C)C(C)(C)C)C(C)CCCCC)=CC[C@@H]1O
InChIInChI=1S/C24H46O2Si/c1-9-11-12-14-19(3)23(26-27(7,8)24(4,5)6)18-16-20-15-17-22(25)21(20)13-10-2/h10,15,19,21-23,25H,2,9,11-14,16-18H2,1,3-8H3/t19?,21-,22+,23?/m1/s1
InChIKeyCXQDWRFFJRODOY-JZEAKTPCSA-N
XLogP7.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The IUPAC name of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol (CID 18636601) is (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol.
What is the SMILES notation for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The canonical SMILES for (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-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)CCCCC)=CC[C@@H]1O.
What is the InChIKey of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol?
The InChIKey is CXQDWRFFJRODOY-JZEAKTPCSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-9-11-12-14-19(3)23(26-27(7,8)24(4,5)6)18-16-20-15-17-22(25)21(20)13-10-2/h10,15,19,21-23,25H,2,9,11-14,16-18H2,1,3-8H3/t19?,21-,22+,23?/m1/s1.
What are the key properties of (1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol?
(1S,2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol has a molecular weight of 394.72 g/mol, XLogP of 7.26, 12 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-methylnonyl]-2-prop-2-enylcyclopent-3-en-1-ol is sourced from PubChem (CID 18636601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).