(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one

C33H49NO5Si — CID 10578932

IUPAC(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCC[C@@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H49NO5Si/c1-8-9-10-17-22-27(30(35)24(2)39-40(6,7)33(3,4)5)31(36)34-28(23-38-32(34)37)29(25-18-13-11-14-19-25)26-20-15-12-16-21-26/h11-16,18-21,24,27-30,35H,8-10,17,22-23H2,1-7H3/t24-,27+,28-,30-/m0/s1
InChIKeyTXQXAQGJGOSCEF-HVZWKLCKSA-N
MW567.84 g/mol
LogP7.52
Rot. Bonds13

About (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one (PubChem CID 10578932) has the molecular formula C33H49NO5Si and a molecular weight of 567.84 g/mol. Its IUPAC name is (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one
PubChem CID10578932
Molecular FormulaC33H49NO5Si
Molecular Weight567.84 g/mol
Exact Mass567.34
IUPAC Name(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCC[C@@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H49NO5Si/c1-8-9-10-17-22-27(30(35)24(2)39-40(6,7)33(3,4)5)31(36)34-28(23-38-32(34)37)29(25-18-13-11-14-19-25)26-20-15-12-16-21-26/h11-16,18-21,24,27-30,35H,8-10,17,22-23H2,1-7H3/t24-,27+,28-,30-/m0/s1
InChIKeyTXQXAQGJGOSCEF-HVZWKLCKSA-N
XLogP7.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023007
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479947
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4R)-4-benzyl-3-[(2R,3E)-2-benzyl-5-(trimethylsilyl)pent-3-enoyl]-1,3-oxazolidin-2-one
CID 11495484
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 12099261
(4S)-4-Benzyl-3-[(2R,3S)-2,4-dimethyl-3-(trimethylsiloxy) pent-4-enoyl)]-oxazolidin-2-one
CID 53470471
(4R)-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363267
(4R)-4-benzyl-3-[(2R,3S,4R,6E,8E)-3-hydroxy-2,4-dimethyldeca-6,8-dienoyl]-1,3-oxazolidin-2-one
CID 89857080

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one (CID 10578932) is (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one is CCCCCC[C@@H](C(=O)N1C(=O)OC[C@H]1C(c1ccccc1)c1ccccc1)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one?
The InChIKey is TXQXAQGJGOSCEF-HVZWKLCKSA-N. The full InChI is InChI=1S/C33H49NO5Si/c1-8-9-10-17-22-27(30(35)24(2)39-40(6,7)33(3,4)5)31(36)34-28(23-38-32(34)37)29(25-18-13-11-14-19-25)26-20-15-12-16-21-26/h11-16,18-21,24,27-30,35H,8-10,17,22-23H2,1-7H3/t24-,27+,28-,30-/m0/s1.
What are the key properties of (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one has a molecular weight of 567.84 g/mol, XLogP of 7.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzhydryl-3-[(2R)-2-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]octanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).