(4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one

C27H29NO5S — CID 25269301

IUPAC(4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H]([C@H](O)[C@H](O)COCc2ccccc2)[C@H](CSc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H29NO5S/c29-24(18-32-17-21-12-6-2-7-13-21)25(30)26-23(19-34-22-14-8-3-9-15-22)28(27(31)33-26)16-20-10-4-1-5-11-20/h1-15,23-26,29-30H,16-19H2/t23-,24+,25+,26+/m0/s1
InChIKeyZVAAHMYBXUDSAV-BKKFENPESA-N
MW479.60 g/mol
LogP4.11
Rot. Bonds11

About (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one

(4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one (PubChem CID 25269301) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one
PubChem CID25269301
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name(4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H]([C@H](O)[C@H](O)COCc2ccccc2)[C@H](CSc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H29NO5S/c29-24(18-32-17-21-12-6-2-7-13-21)25(30)26-23(19-34-22-14-8-3-9-15-22)28(27(31)33-26)16-20-10-4-1-5-11-20/h1-15,23-26,29-30H,16-19H2/t23-,24+,25+,26+/m0/s1
InChIKeyZVAAHMYBXUDSAV-BKKFENPESA-N
XLogP4.11
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one (CID 25269301) is (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H]([C@H](O)[C@H](O)COCc2ccccc2)[C@H](CSc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is ZVAAHMYBXUDSAV-BKKFENPESA-N. The full InChI is InChI=1S/C27H29NO5S/c29-24(18-32-17-21-12-6-2-7-13-21)25(30)26-23(19-34-22-14-8-3-9-15-22)28(27(31)33-26)16-20-10-4-1-5-11-20/h1-15,23-26,29-30H,16-19H2/t23-,24+,25+,26+/m0/s1.
What are the key properties of (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one?
(4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 479.60 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-benzyl-5-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 25269301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).