(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one

C38H50O5Si — CID 11828222

IUPAC(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one
SMILESCOc1ccc(CO[C@@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)C(C)(C)C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H50O5Si/c1-37(2,3)44(7,8)43-33-23-32(42-36(39)25-33)24-35(41-27-28-19-21-31(40-6)22-20-28)38(4,5)26-34(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-22,26,32-33,35H,23-25,27H2,1-8H3/t32-,33-,35+/m1/s1
InChIKeyZTKWUHZKYJGPPH-POYCELQWSA-N
MW614.90 g/mol
LogP9.22
Rot. Bonds12

About (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one

(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one (PubChem CID 11828222) has the molecular formula C38H50O5Si and a molecular weight of 614.90 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one
PubChem CID11828222
Molecular FormulaC38H50O5Si
Molecular Weight614.90 g/mol
Exact Mass614.34
IUPAC Name(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one
SMILESCOc1ccc(CO[C@@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)C(C)(C)C=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H50O5Si/c1-37(2,3)44(7,8)43-33-23-32(42-36(39)25-33)24-35(41-27-28-19-21-31(40-6)22-20-28)38(4,5)26-34(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-22,26,32-33,35H,23-25,27H2,1-8H3/t32-,33-,35+/m1/s1
InChIKeyZTKWUHZKYJGPPH-POYCELQWSA-N
XLogP9.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.90
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one (CID 11828222) is (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one is COc1ccc(CO[C@@H](C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)C(C)(C)C=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one?
The InChIKey is ZTKWUHZKYJGPPH-POYCELQWSA-N. The full InChI is InChI=1S/C38H50O5Si/c1-37(2,3)44(7,8)43-33-23-32(42-36(39)25-33)24-35(41-27-28-19-21-31(40-6)22-20-28)38(4,5)26-34(29-15-11-9-12-16-29)30-17-13-10-14-18-30/h9-22,26,32-33,35H,23-25,27H2,1-8H3/t32-,33-,35+/m1/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one?
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one has a molecular weight of 614.90 g/mol, XLogP of 9.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-5,5-diphenylpent-4-enyl]oxan-2-one is sourced from PubChem (CID 11828222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).