(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one

C24H42O4Si — CID 11732598

IUPAC(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one
SMILESCOc1ccc(CO[C@@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O)cc1
InChIInChI=1S/C24H42O4Si/c1-18(16-28-29(8,9)24(4,5)6)10-15-23(19(2)20(3)25)27-17-21-11-13-22(26-7)14-12-21/h11-14,18-19,23H,10,15-17H2,1-9H3/t18-,19-,23+/m1/s1
InChIKeyZOKOKMDFCMAOQV-PWHSHALESA-N
MW422.68 g/mol
LogP6.24
Rot. Bonds12

About (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one

(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one (PubChem CID 11732598) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one.

Molecular Properties

Compound Name(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one
PubChem CID11732598
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Name(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one
SMILESCOc1ccc(CO[C@@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O)cc1
InChIInChI=1S/C24H42O4Si/c1-18(16-28-29(8,9)24(4,5)6)10-15-23(19(2)20(3)25)27-17-21-11-13-22(26-7)14-12-21/h11-14,18-19,23H,10,15-17H2,1-9H3/t18-,19-,23+/m1/s1
InChIKeyZOKOKMDFCMAOQV-PWHSHALESA-N
XLogP6.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one?
The IUPAC name of (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one (CID 11732598) is (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one.
What is the SMILES notation for (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one?
The canonical SMILES for (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one is COc1ccc(CO[C@@H](CC[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)C(C)=O)cc1.
What is the InChIKey of (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one?
The InChIKey is ZOKOKMDFCMAOQV-PWHSHALESA-N. The full InChI is InChI=1S/C24H42O4Si/c1-18(16-28-29(8,9)24(4,5)6)10-15-23(19(2)20(3)25)27-17-21-11-13-22(26-7)14-12-21/h11-14,18-19,23H,10,15-17H2,1-9H3/t18-,19-,23+/m1/s1.
What are the key properties of (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one?
(3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one has a molecular weight of 422.68 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyloctan-2-one is sourced from PubChem (CID 11732598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).