methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C29H43NO12 — CID 89334456

IUPACmethyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCOC([C@@H](CC(=O)OC)O[C@@H](OC)C1C(COC(C)=O)OC(=O)N1Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1O
InChIInChI=1S/C29H43NO12/c1-7-8-14-37-24(25-26(33)42-29(3,4)41-25)20(15-22(32)35-5)39-27(36-6)23-21(17-38-18(2)31)40-28(34)30(23)16-19-12-10-9-11-13-19/h9-13,20-21,23-27,33H,7-8,14-17H2,1-6H3/t20-,21?,23?,24?,25+,26-,27-/m1/s1
InChIKeyLTEUMQYUNGOQML-JZRFAIKSSA-N
MW597.66 g/mol
LogP2.52
Rot. Bonds16

About methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 89334456) has the molecular formula C29H43NO12 and a molecular weight of 597.66 g/mol. Its IUPAC name is methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID89334456
Molecular FormulaC29H43NO12
Molecular Weight597.66 g/mol
Exact Mass597.28
IUPAC Namemethyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCOC([C@@H](CC(=O)OC)O[C@@H](OC)C1C(COC(C)=O)OC(=O)N1Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1O
InChIInChI=1S/C29H43NO12/c1-7-8-14-37-24(25-26(33)42-29(3,4)41-25)20(15-22(32)35-5)39-27(36-6)23-21(17-38-18(2)31)40-28(34)30(23)16-19-12-10-9-11-13-19/h9-13,20-21,23-27,33H,7-8,14-17H2,1-6H3/t20-,21?,23?,24?,25+,26-,27-/m1/s1
InChIKeyLTEUMQYUNGOQML-JZRFAIKSSA-N
XLogP2.52
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate 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 methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 89334456) is methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is CCCCOC([C@@H](CC(=O)OC)O[C@@H](OC)C1C(COC(C)=O)OC(=O)N1Cc1ccccc1)[C@@H]1OC(C)(C)O[C@H]1O.
What is the InChIKey of methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is LTEUMQYUNGOQML-JZRFAIKSSA-N. The full InChI is InChI=1S/C29H43NO12/c1-7-8-14-37-24(25-26(33)42-29(3,4)41-25)20(15-22(32)35-5)39-27(36-6)23-21(17-38-18(2)31)40-28(34)30(23)16-19-12-10-9-11-13-19/h9-13,20-21,23-27,33H,7-8,14-17H2,1-6H3/t20-,21?,23?,24?,25+,26-,27-/m1/s1.
What are the key properties of methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 597.66 g/mol, XLogP of 2.52, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(R)-[5-(acetyloxymethyl)-3-benzyl-2-oxo-1,3-oxazolidin-4-yl]-methoxymethoxy]-4-butoxy-4-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 89334456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).