2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione

C22H23NO7 — CID 98049477

IUPAC2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
SMILESCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23NO7/c1-28-22-17(23-20(26)14-9-5-6-10-15(14)21(23)27)19(18(25)16(11-24)30-22)29-12-13-7-3-2-4-8-13/h2-10,16-19,22,24-25H,11-12H2,1H3/t16-,17+,18-,19+,22-/m0/s1
InChIKeyQJCKSASQOOXSCY-XTCYKFNRSA-N
MW413.43 g/mol
LogP0.96
Rot. Bonds6

About 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 98049477) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID98049477
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
SMILESCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23NO7/c1-28-22-17(23-20(26)14-9-5-6-10-15(14)21(23)27)19(18(25)16(11-24)30-22)29-12-13-7-3-2-4-8-13/h2-10,16-19,22,24-25H,11-12H2,1H3/t16-,17+,18-,19+,22-/m0/s1
InChIKeyQJCKSASQOOXSCY-XTCYKFNRSA-N
XLogP0.96
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 68719276
2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 101444287
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
2-[(2R,3R,4R,5S,6R)-2-(2-bromoethoxy)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 54186877
2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-3-yl]isoindole-1,3-dione
CID 67359191
[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 54049120
[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 16751641

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (CID 98049477) is 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is CO[C@H]1O[C@@H](CO)[C@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is QJCKSASQOOXSCY-XTCYKFNRSA-N. The full InChI is InChI=1S/C22H23NO7/c1-28-22-17(23-20(26)14-9-5-6-10-15(14)21(23)27)19(18(25)16(11-24)30-22)29-12-13-7-3-2-4-8-13/h2-10,16-19,22,24-25H,11-12H2,1H3/t16-,17+,18-,19+,22-/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 413.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 98049477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).