[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate

C29H52O4Si — CID 10505310

IUPAC[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
SMILESC=CC(CC1=C(C)CCC(/C=C/C(CCO)OC(C)=O)C1(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H52O4Si/c1-12-26(33-34(20(2)3,21(4)5)22(6)7)19-28-23(8)13-14-25(29(28,10)11)15-16-27(17-18-30)32-24(9)31/h12,15-16,20-22,25-27,30H,1,13-14,17-19H2,2-11H3/b16-15+
InChIKeyFXCIGNQNAJABIH-FOCLMDBBSA-N
MW492.82 g/mol
LogP7.75
Rot. Bonds13

About [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate

[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate (PubChem CID 10505310) has the molecular formula C29H52O4Si and a molecular weight of 492.82 g/mol. Its IUPAC name is [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
PubChem CID10505310
Molecular FormulaC29H52O4Si
Molecular Weight492.82 g/mol
Exact Mass492.36
IUPAC Name[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
SMILESC=CC(CC1=C(C)CCC(/C=C/C(CCO)OC(C)=O)C1(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H52O4Si/c1-12-26(33-34(20(2)3,21(4)5)22(6)7)19-28-23(8)13-14-25(29(28,10)11)15-16-27(17-18-30)32-24(9)31/h12,15-16,20-22,25-27,30H,1,13-14,17-19H2,2-11H3/b16-15+
InChIKeyFXCIGNQNAJABIH-FOCLMDBBSA-N
XLogP7.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
The IUPAC name of [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate (CID 10505310) is [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate.
What is the SMILES notation for [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
The canonical SMILES for [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate is C=CC(CC1=C(C)CCC(/C=C/C(CCO)OC(C)=O)C1(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
The InChIKey is FXCIGNQNAJABIH-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H52O4Si/c1-12-26(33-34(20(2)3,21(4)5)22(6)7)19-28-23(8)13-14-25(29(28,10)11)15-16-27(17-18-30)32-24(9)31/h12,15-16,20-22,25-27,30H,1,13-14,17-19H2,2-11H3/b16-15+.
What are the key properties of [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate?
[(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate has a molecular weight of 492.82 g/mol, XLogP of 7.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-hydroxy-1-[2,2,4-trimethyl-3-[2-tri(propan-2-yl)silyloxybut-3-enyl]cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate is sourced from PubChem (CID 10505310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).