(2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one

C29H46O4Si — CID 11409158

IUPAC(2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/CCCCCCCCCOCc1ccccc1)[C@H]1C=CC(=O)O1
InChIInChI=1S/C29H46O4Si/c1-29(2,3)34(4,5)33-27(26-21-22-28(30)32-26)20-16-11-9-7-6-8-10-12-17-23-31-24-25-18-14-13-15-19-25/h13-16,18-22,26-27H,6-12,17,23-24H2,1-5H3/b20-16+/t26-,27-/m1/s1
InChIKeyBMSMYOVIUAKDBH-PHLSORPBSA-N
MW486.77 g/mol
LogP7.75
Rot. Bonds16

About (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one

(2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one (PubChem CID 11409158) has the molecular formula C29H46O4Si and a molecular weight of 486.77 g/mol. Its IUPAC name is (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one
PubChem CID11409158
Molecular FormulaC29H46O4Si
Molecular Weight486.77 g/mol
Exact Mass486.32
IUPAC Name(2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/CCCCCCCCCOCc1ccccc1)[C@H]1C=CC(=O)O1
InChIInChI=1S/C29H46O4Si/c1-29(2,3)34(4,5)33-27(26-21-22-28(30)32-26)20-16-11-9-7-6-8-10-12-17-23-31-24-25-18-14-13-15-19-25/h13-16,18-22,26-27H,6-12,17,23-24H2,1-5H3/b20-16+/t26-,27-/m1/s1
InChIKeyBMSMYOVIUAKDBH-PHLSORPBSA-N
XLogP7.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one (CID 11409158) is (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one is CC(C)(C)[Si](C)(C)O[C@H](/C=C/CCCCCCCCCOCc1ccccc1)[C@H]1C=CC(=O)O1.
What is the InChIKey of (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one?
The InChIKey is BMSMYOVIUAKDBH-PHLSORPBSA-N. The full InChI is InChI=1S/C29H46O4Si/c1-29(2,3)34(4,5)33-27(26-21-22-28(30)32-26)20-16-11-9-7-6-8-10-12-17-23-31-24-25-18-14-13-15-19-25/h13-16,18-22,26-27H,6-12,17,23-24H2,1-5H3/b20-16+/t26-,27-/m1/s1.
What are the key properties of (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one?
(2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one has a molecular weight of 486.77 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-phenylmethoxydodec-2-enyl]-2H-furan-5-one is sourced from PubChem (CID 11409158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).