[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate

C29H24ClNO9 — CID 45142372

IUPAC[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H24ClNO9/c1-37-29-22(31-25(33)19-9-5-6-10-20(19)26(31)34)24(40-28(36)17-11-13-18(30)14-12-17)23(21(15-32)38-29)39-27(35)16-7-3-2-4-8-16/h2-14,21-24,29,32H,15H2,1H3/t21-,22-,23-,24-,29-/m1/s1
InChIKeySWFHIACVVCCZBK-MRQMXPKRSA-N
MW565.96 g/mol
LogP3.12
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate

[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate (PubChem CID 45142372) has the molecular formula C29H24ClNO9 and a molecular weight of 565.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
PubChem CID45142372
Molecular FormulaC29H24ClNO9
Molecular Weight565.96 g/mol
Exact Mass565.11
IUPAC Name[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
SMILESCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H24ClNO9/c1-37-29-22(31-25(33)19-9-5-6-10-20(19)26(31)34)24(40-28(36)17-11-13-18(30)14-12-17)23(21(15-32)38-29)39-27(35)16-7-3-2-4-8-16/h2-14,21-24,29,32H,15H2,1H3/t21-,22-,23-,24-,29-/m1/s1
InChIKeySWFHIACVVCCZBK-MRQMXPKRSA-N
XLogP3.12
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 88950657
[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
CID 89201901
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563688
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563732
(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-(1,3-dioxoisoindol-2-yl)-6-methoxyoxane-2-carboxylic acid
CID 122173479
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6R)-4-benzoyloxy-6-[(4R,5R)-4-benzoyloxy-6-[(3R,5S,6S)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyl-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-2-ethyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
CID 58771475
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate (CID 45142372) is [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate is CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
The InChIKey is SWFHIACVVCCZBK-MRQMXPKRSA-N. The full InChI is InChI=1S/C29H24ClNO9/c1-37-29-22(31-25(33)19-9-5-6-10-20(19)26(31)34)24(40-28(36)17-11-13-18(30)14-12-17)23(21(15-32)38-29)39-27(35)16-7-3-2-4-8-16/h2-14,21-24,29,32H,15H2,1H3/t21-,22-,23-,24-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate?
[(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate has a molecular weight of 565.96 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate is sourced from PubChem (CID 45142372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).