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

C38H48O6Si — CID 25146569

IUPAC(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one
SMILESC=CCC(=O)C(C)(C)[C@H](C[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1)OCc1ccc(OC)cc1
InChIInChI=1S/C38H48O6Si/c1-8-15-34(39)38(5,6)35(42-27-28-20-22-29(41-7)23-21-28)25-30-24-31(26-36(40)43-30)44-45(37(2,3)4,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h8-14,16-23,30-31,35H,1,15,24-27H2,2-7H3/t30-,31-,35+/m1/s1
InChIKeyASUJDTZKNSMNIF-MCQSSSDPSA-N
MW628.88 g/mol
LogP6.79
Rot. Bonds14

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

(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one (PubChem CID 25146569) has the molecular formula C38H48O6Si and a molecular weight of 628.88 g/mol. Its IUPAC name is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one
PubChem CID25146569
Molecular FormulaC38H48O6Si
Molecular Weight628.88 g/mol
Exact Mass628.32
IUPAC Name(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one
SMILESC=CCC(=O)C(C)(C)[C@H](C[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1)OCc1ccc(OC)cc1
InChIInChI=1S/C38H48O6Si/c1-8-15-34(39)38(5,6)35(42-27-28-20-22-29(41-7)23-21-28)25-30-24-31(26-36(40)43-30)44-45(37(2,3)4,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h8-14,16-23,30-31,35H,1,15,24-27H2,2-7H3/t30-,31-,35+/m1/s1
InChIKeyASUJDTZKNSMNIF-MCQSSSDPSA-N
XLogP6.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one?
The IUPAC name of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one (CID 25146569) is (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one.
What is the SMILES notation for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one is C=CCC(=O)C(C)(C)[C@H](C[C@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1)OCc1ccc(OC)cc1.
What is the InChIKey of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one?
The InChIKey is ASUJDTZKNSMNIF-MCQSSSDPSA-N. The full InChI is InChI=1S/C38H48O6Si/c1-8-15-34(39)38(5,6)35(42-27-28-20-22-29(41-7)23-21-28)25-30-24-31(26-36(40)43-30)44-45(37(2,3)4,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h8-14,16-23,30-31,35H,1,15,24-27H2,2-7H3/t30-,31-,35+/m1/s1.
What are the key properties of (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one?
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one has a molecular weight of 628.88 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2S)-2-[(4-methoxyphenyl)methoxy]-3,3-dimethyl-4-oxohept-6-enyl]oxan-2-one is sourced from PubChem (CID 25146569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).