(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

C25H35NO7 — CID 11155436

IUPAC(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
SMILESC=C[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C25H35NO7/c1-7-19(23(28)26-20(15(2)3)14-32-24(26)29)21(27)25(5)22(33-25)16(4)12-31-13-17-8-10-18(30-6)11-9-17/h7-11,15-16,19-22,27H,1,12-14H2,2-6H3/t16-,19-,20+,21-,22+,25+/m0/s1
InChIKeyVYHWDUOWVZUUAM-NHHYDUOVSA-N
MW461.56 g/mol
LogP3.17
Rot. Bonds11

About (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

(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 (PubChem CID 11155436) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11155436
Molecular FormulaC25H35NO7
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Name(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
SMILESC=C[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C25H35NO7/c1-7-19(23(28)26-20(15(2)3)14-32-24(26)29)21(27)25(5)22(33-25)16(4)12-31-13-17-8-10-18(30-6)11-9-17/h7-11,15-16,19-22,27H,1,12-14H2,2-6H3/t16-,19-,20+,21-,22+,25+/m0/s1
InChIKeyVYHWDUOWVZUUAM-NHHYDUOVSA-N
XLogP3.17
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(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
(4S)-3-[4-[(4-methoxyphenyl)methoxy]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14176356
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975
2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate
CID 11411232
(2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3-hydroxy-5-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]pentanal
CID 89190667
(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
(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-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 46934599
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 156665880
[(1S,2S,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]hex-5-en-3-yl] 2,2,2-trifluoroacetate
CID 89190689
(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101068861
(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 70191737

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H](C(=O)N1C(=O)OC[C@@H]1C(C)C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of (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?
The InChIKey is VYHWDUOWVZUUAM-NHHYDUOVSA-N. The full InChI is InChI=1S/C25H35NO7/c1-7-19(23(28)26-20(15(2)3)14-32-24(26)29)21(27)25(5)22(33-25)16(4)12-31-13-17-8-10-18(30-6)11-9-17/h7-11,15-16,19-22,27H,1,12-14H2,2-6H3/t16-,19-,20+,21-,22+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.56 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11155436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).