[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate

C27H27NO6 — CID 102449200

IUPAC[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
SMILESC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](N)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H27NO6/c1-18-23(33-25(29)20-13-7-3-8-14-20)24(34-26(30)21-15-9-4-10-16-21)22(28)27(32-18)31-17-19-11-5-2-6-12-19/h2-16,18,22-24,27H,17,28H2,1H3/t18-,22-,23-,24-,27-/m0/s1
InChIKeySJBXESDKSGIRBS-QSFSQKMHSA-N
MW461.51 g/mol
LogP3.73
Rot. Bonds7

About [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate

[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 102449200) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
PubChem CID102449200
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
SMILESC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](N)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H27NO6/c1-18-23(33-25(29)20-13-7-3-8-14-20)24(34-26(30)21-15-9-4-10-16-21)22(28)27(32-18)31-17-19-11-5-2-6-12-19/h2-16,18,22-24,27H,17,28H2,1H3/t18-,22-,23-,24-,27-/m0/s1
InChIKeySJBXESDKSGIRBS-QSFSQKMHSA-N
XLogP3.73
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 10418295
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
4-amino-2-methyl-5-phenylmethoxyoxolane-3-carboxylic acid
CID 14161425
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 71530108
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate (CID 102449200) is [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate is C[C@@H]1O[C@H](OCc2ccccc2)[C@@H](N)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is SJBXESDKSGIRBS-QSFSQKMHSA-N. The full InChI is InChI=1S/C27H27NO6/c1-18-23(33-25(29)20-13-7-3-8-14-20)24(34-26(30)21-15-9-4-10-16-21)22(28)27(32-18)31-17-19-11-5-2-6-12-19/h2-16,18,22-24,27H,17,28H2,1H3/t18-,22-,23-,24-,27-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 461.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102449200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).