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

C29H25NO6 — CID 101444287

IUPAC2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
SMILESCO[C@@H]1O[C@@H](C#Cc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H25NO6/c1-34-29-24(30-27(32)21-14-8-9-15-22(21)28(30)33)26(35-18-20-12-6-3-7-13-20)25(31)23(36-29)17-16-19-10-4-2-5-11-19/h2-15,23-26,29,31H,18H2,1H3/t23-,24+,25+,26+,29+/m0/s1
InChIKeyZPKZPYZMJWLHGL-JKMMNVDNSA-N
MW483.52 g/mol
LogP3.02
Rot. Bonds5

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

2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 101444287) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID101444287
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
SMILESCO[C@@H]1O[C@@H](C#Cc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H25NO6/c1-34-29-24(30-27(32)21-14-8-9-15-22(21)28(30)33)26(35-18-20-12-6-3-7-13-20)25(31)23(36-29)17-16-19-10-4-2-5-11-19/h2-15,23-26,29,31H,18H2,1H3/t23-,24+,25+,26+,29+/m0/s1
InChIKeyZPKZPYZMJWLHGL-JKMMNVDNSA-N
XLogP3.02
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 68719276
2-[(2S,4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 124929739
2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11353700
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)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 161128246
[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 54049120
[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 101081144
2-[2-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 172642756
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione (CID 101444287) is 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is CO[C@@H]1O[C@@H](C#Cc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is ZPKZPYZMJWLHGL-JKMMNVDNSA-N. The full InChI is InChI=1S/C29H25NO6/c1-34-29-24(30-27(32)21-14-8-9-15-22(21)28(30)33)26(35-18-20-12-6-3-7-13-20)25(31)23(36-29)17-16-19-10-4-2-5-11-19/h2-15,23-26,29,31H,18H2,1H3/t23-,24+,25+,26+,29+/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione?
2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 483.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-methoxy-6-(2-phenylethynyl)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 101444287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).