(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C28H37NO7 — CID 102498018

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc(COCC(C)C[C@H](O)[C@H](OCc2ccccc2)C(=O)N2C(=O)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C28H37NO7/c1-19(2)24-18-36-28(32)29(24)27(31)26(35-17-21-8-6-5-7-9-21)25(30)14-20(3)15-34-16-22-10-12-23(33-4)13-11-22/h5-13,19-20,24-26,30H,14-18H2,1-4H3/t20?,24-,25+,26+/m1/s1
InChIKeyLHORPOLWWJYLGT-FJUGHZIHSA-N
MW499.60 g/mol
LogP4.19
Rot. Bonds13

About (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102498018) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID102498018
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOc1ccc(COCC(C)C[C@H](O)[C@H](OCc2ccccc2)C(=O)N2C(=O)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C28H37NO7/c1-19(2)24-18-36-28(32)29(24)27(31)26(35-17-21-8-6-5-7-9-21)25(30)14-20(3)15-34-16-22-10-12-23(33-4)13-11-22/h5-13,19-20,24-26,30H,14-18H2,1-4H3/t20?,24-,25+,26+/m1/s1
InChIKeyLHORPOLWWJYLGT-FJUGHZIHSA-N
XLogP4.19
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one
CID 10766608
(4S)-3-[4-[(4-methoxyphenyl)methoxy]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14176356
(4S)-3-[(2S)-2-[(S)-hydroxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11155436
(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 70191737
3-[3-methoxy-2-methyl-5-(4-phenylmethoxyphenyl)pentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155452091
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)-1-[(4S)-4-propan-2-yl-2-selanylidene-1,3-oxazolidin-3-yl]pentan-1-one
CID 101004748
(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(3R)-1-(4-methoxyphenyl)-2-methyl-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-phenylbutane-1,4-dione
CID 102516314
(4R)-4-benzyl-3-[(2R,3S,4R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-triethylsilyloxypentanoyl]-1,3-oxazolidin-2-one
CID 132553527
(4S)-3-[(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]hex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11306421
(4S)-3-[2-methyl-3-[(1R)-1-phenylmethoxyethyl]-5-trimethylsilylpent-4-ynoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10502726

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102498018) is (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is COc1ccc(COCC(C)C[C@H](O)[C@H](OCc2ccccc2)C(=O)N2C(=O)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is LHORPOLWWJYLGT-FJUGHZIHSA-N. The full InChI is InChI=1S/C28H37NO7/c1-19(2)24-18-36-28(32)29(24)27(31)26(35-17-21-8-6-5-7-9-21)25(30)14-20(3)15-34-16-22-10-12-23(33-4)13-11-22/h5-13,19-20,24-26,30H,14-18H2,1-4H3/t20?,24-,25+,26+/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 499.60 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102498018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).