(4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C28H45NO8 — CID 70859696

IUPAC(4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCCCCOC1C(OCCCC)[C@@H](CC[C@H]2[C@@H]([C@@H](C)O)OC(=O)N2Cc2ccccc2)OC(CO)[C@@H]1O
InChIInChI=1S/C28H45NO8/c1-4-6-15-34-26-22(36-23(18-30)24(32)27(26)35-16-7-5-2)14-13-21-25(19(3)31)37-28(33)29(21)17-20-11-9-8-10-12-20/h8-12,19,21-27,30-32H,4-7,13-18H2,1-3H3/t19-,21+,22-,23?,24+,25-,26?,27?/m1/s1
InChIKeyZUCOPPWVIULDLN-AHGLPNRDSA-N
MW523.67 g/mol
LogP3.03
Rot. Bonds15

About (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 70859696) has the molecular formula C28H45NO8 and a molecular weight of 523.67 g/mol. Its IUPAC name is (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID70859696
Molecular FormulaC28H45NO8
Molecular Weight523.67 g/mol
Exact Mass523.31
IUPAC Name(4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCCCCOC1C(OCCCC)[C@@H](CC[C@H]2[C@@H]([C@@H](C)O)OC(=O)N2Cc2ccccc2)OC(CO)[C@@H]1O
InChIInChI=1S/C28H45NO8/c1-4-6-15-34-26-22(36-23(18-30)24(32)27(26)35-16-7-5-2)14-13-21-25(19(3)31)37-28(33)29(21)17-20-11-9-8-10-12-20/h8-12,19,21-27,30-32H,4-7,13-18H2,1-3H3/t19-,21+,22-,23?,24+,25-,26?,27?/m1/s1
InChIKeyZUCOPPWVIULDLN-AHGLPNRDSA-N
XLogP3.03
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 70859696) is (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is CCCCOC1C(OCCCC)[C@@H](CC[C@H]2[C@@H]([C@@H](C)O)OC(=O)N2Cc2ccccc2)OC(CO)[C@@H]1O.
What is the InChIKey of (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is ZUCOPPWVIULDLN-AHGLPNRDSA-N. The full InChI is InChI=1S/C28H45NO8/c1-4-6-15-34-26-22(36-23(18-30)24(32)27(26)35-16-7-5-2)14-13-21-25(19(3)31)37-28(33)29(21)17-20-11-9-8-10-12-20/h8-12,19,21-27,30-32H,4-7,13-18H2,1-3H3/t19-,21+,22-,23?,24+,25-,26?,27?/m1/s1.
What are the key properties of (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 523.67 g/mol, XLogP of 3.03, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-benzyl-4-[2-[(2R,5S)-3,4-dibutoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]-5-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).