(3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one

C25H42O3Si — CID 11633116

IUPAC(3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one
SMILESCCCC[C@H]1[C@H]([Si](C)(C)C(C)(C)C)[C@@H](C(C)C)OC(=O)[C@@H]1C(O)c1ccccc1
InChIInChI=1S/C25H42O3Si/c1-9-10-16-19-20(21(26)18-14-12-11-13-15-18)24(27)28-22(17(2)3)23(19)29(7,8)25(4,5)6/h11-15,17,19-23,26H,9-10,16H2,1-8H3/t19-,20+,21?,22-,23+/m1/s1
InChIKeyWWJHWDILZKOPBD-IEMWQLIPSA-N
MW418.69 g/mol
LogP6.60
Rot. Bonds7

About (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one

(3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one (PubChem CID 11633116) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one
PubChem CID11633116
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one
SMILESCCCC[C@H]1[C@H]([Si](C)(C)C(C)(C)C)[C@@H](C(C)C)OC(=O)[C@@H]1C(O)c1ccccc1
InChIInChI=1S/C25H42O3Si/c1-9-10-16-19-20(21(26)18-14-12-11-13-15-18)24(27)28-22(17(2)3)23(19)29(7,8)25(4,5)6/h11-15,17,19-23,26H,9-10,16H2,1-8H3/t19-,20+,21?,22-,23+/m1/s1
InChIKeyWWJHWDILZKOPBD-IEMWQLIPSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one?
The IUPAC name of (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one (CID 11633116) is (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one.
What is the SMILES notation for (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one?
The canonical SMILES for (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one is CCCC[C@H]1[C@H]([Si](C)(C)C(C)(C)C)[C@@H](C(C)C)OC(=O)[C@@H]1C(O)c1ccccc1.
What is the InChIKey of (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one?
The InChIKey is WWJHWDILZKOPBD-IEMWQLIPSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-9-10-16-19-20(21(26)18-14-12-11-13-15-18)24(27)28-22(17(2)3)23(19)29(7,8)25(4,5)6/h11-15,17,19-23,26H,9-10,16H2,1-8H3/t19-,20+,21?,22-,23+/m1/s1.
What are the key properties of (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one?
(3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one has a molecular weight of 418.69 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-4-butyl-5-[tert-butyl(dimethyl)silyl]-3-[hydroxy(phenyl)methyl]-6-propan-2-yloxan-2-one is sourced from PubChem (CID 11633116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).