(3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one

C34H39N2O11+ — CID 163138577

IUPAC(3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C34H38N2O11/c1-18-10-25(39)23-11-21-12-27(33(2,3)46-30(21)28(31(23)45-18)36-14-20-8-9-35-24(20)15-36)47-44-17-34(43,32(42)29(41)26(40)16-37)13-19-4-6-22(38)7-5-19/h4-11,14,26-27,29,32,37-38,40-43H,12-13,15-17H2,1-3H3/p+1/t26-,27-,29-,32+,34+/m1/s1
InChIKeyIXMIFAIWHUOORD-OSYKOSTMSA-O
MW651.69 g/mol
LogP0.27
Rot. Bonds11

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

(3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163138577) has the molecular formula C34H39N2O11+ and a molecular weight of 651.69 g/mol. Its IUPAC name is (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163138577
Molecular FormulaC34H39N2O11+
Molecular Weight651.69 g/mol
Exact Mass651.25
IUPAC Name(3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C34H38N2O11/c1-18-10-25(39)23-11-21-12-27(33(2,3)46-30(21)28(31(23)45-18)36-14-20-8-9-35-24(20)15-36)47-44-17-34(43,32(42)29(41)26(40)16-37)13-19-4-6-22(38)7-5-19/h4-11,14,26-27,29,32,37-38,40-43H,12-13,15-17H2,1-3H3/p+1/t26-,27-,29-,32+,34+/m1/s1
InChIKeyIXMIFAIWHUOORD-OSYKOSTMSA-O
XLogP0.27
TPSA196.08 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 50.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163138577) is (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is IXMIFAIWHUOORD-OSYKOSTMSA-O. The full InChI is InChI=1S/C34H38N2O11/c1-18-10-25(39)23-11-21-12-27(33(2,3)46-30(21)28(31(23)45-18)36-14-20-8-9-35-24(20)15-36)47-44-17-34(43,32(42)29(41)26(40)16-37)13-19-4-6-22(38)7-5-19/h4-11,14,26-27,29,32,37-38,40-43H,12-13,15-17H2,1-3H3/p+1/t26-,27-,29-,32+,34+/m1/s1.
What are the key properties of (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
(3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 651.69 g/mol, XLogP of 0.27, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163138577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).