[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate

C23H23NO7 — CID 67519057

IUPAC[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C(O)[C@H](C)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO7/c1-13-18(24-20(26)15-10-6-7-11-16(15)21(24)27)23(29-2)31-17(19(13)25)12-30-22(28)14-8-4-3-5-9-14/h3-11,13,17-19,23,25H,12H2,1-2H3/t13-,17?,18+,19?,23?/m1/s1
InChIKeyQQJBTNDQTSTWJF-BQGRFPQCSA-N
MW425.44 g/mol
LogP1.88
Rot. Bonds5

About [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate

[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate (PubChem CID 67519057) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate
PubChem CID67519057
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate
SMILESCOC1OC(COC(=O)c2ccccc2)C(O)[C@H](C)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO7/c1-13-18(24-20(26)15-10-6-7-11-16(15)21(24)27)23(29-2)31-17(19(13)25)12-30-22(28)14-8-4-3-5-9-14/h3-11,13,17-19,23,25H,12H2,1-2H3/t13-,17?,18+,19?,23?/m1/s1
InChIKeyQQJBTNDQTSTWJF-BQGRFPQCSA-N
XLogP1.88
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl 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

[(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate
CID 58036132
[(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
[(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
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(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
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101037423

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate (CID 67519057) is [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate is COC1OC(COC(=O)c2ccccc2)C(O)[C@H](C)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate?
The InChIKey is QQJBTNDQTSTWJF-BQGRFPQCSA-N. The full InChI is InChI=1S/C23H23NO7/c1-13-18(24-20(26)15-10-6-7-11-16(15)21(24)27)23(29-2)31-17(19(13)25)12-30-22(28)14-8-4-3-5-9-14/h3-11,13,17-19,23,25H,12H2,1-2H3/t13-,17?,18+,19?,23?/m1/s1.
What are the key properties of [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate?
[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate has a molecular weight of 425.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 67519057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).