(2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

C36H42N2O12 — CID 163174824

About (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

(2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163174824) has the molecular formula C36H42N2O12 and a molecular weight of 694.73 g/mol. Its IUPAC name is (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

• Compound Name: (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
• PubChem CID: 163174824
• Molecular Formula: C36H42N2O12
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.27
• IUPAC Name: (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
• SMILES: Cc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)O[C@](C)(CCCO)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3
• InChI: InChI=1S/C36H42N2O12/c1-20-12-27(42)25-13-23-14-29(50-47-19-36(46,34(45)31(44)28(43)18-40)15-21-4-6-24(41)7-5-21)35(2,9-3-11-39)49-32(23)30(33(25)48-20)38-16-22-8-10-37-26(22)17-38/h4-8,10,12-13,17,28-29,31,34,39-41,43-46H,3,9,11,14-16,18-19H2,1-2H3/t28-,29-,31-,34+,35-,36+/m1/s1
• InChIKey: WVNBNJIJABDZOL-GHVSLEJLSA-N
• XLogP: 1.31
• TPSA: 215.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?

The IUPAC name of (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163174824) is (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

What is the SMILES notation for (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?

The canonical SMILES for (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)O[C@](C)(CCCO)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3.

What is the InChIKey of (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?

The InChIKey is WVNBNJIJABDZOL-GHVSLEJLSA-N. The full InChI is InChI=1S/C36H42N2O12/c1-20-12-27(42)25-13-23-14-29(50-47-19-36(46,34(45)31(44)28(43)18-40)15-21-4-6-24(41)7-5-21)35(2,9-3-11-39)49-32(23)30(33(25)48-20)38-16-22-8-10-37-26(22)17-38/h4-8,10,12-13,17,28-29,31,34,39-41,43-46H,3,9,11,14-16,18-19H2,1-2H3/t28-,29-,31-,34+,35-,36+/m1/s1.

What are the key properties of (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?

(2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 694.73 g/mol, XLogP of 1.31, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-(3-hydroxypropyl)-2,8-dimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163174824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).