2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

C43H49N2O12+ — CID 163161508

IUPAC2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC(C)(C1CCCCC1)C(OOCC(O)(Cc1ccc(O)c2ccc(O)cc12)C(O)C(O)C(O)CO)C3
InChIInChI=1S/C43H48N2O12/c1-23-14-34(49)31-15-26-16-36(42(2,27-6-4-3-5-7-27)56-39(26)37(40(31)55-23)45-19-25-12-13-44-32(25)20-45)57-54-22-43(53,41(52)38(51)35(50)21-46)18-24-8-11-33(48)29-10-9-28(47)17-30(24)29/h8-15,17,19,27,35-36,38,41,46-48,50-53H,3-7,16,18,20-22H2,1-2H3/p+1
InChIKeyREJVIMKCUDXECI-UHFFFAOYSA-O
MW785.87 g/mol
LogP2.69
Rot. Bonds12

About 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163161508) has the molecular formula C43H49N2O12+ and a molecular weight of 785.87 g/mol. Its IUPAC name is 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163161508
Molecular FormulaC43H49N2O12+
Molecular Weight785.87 g/mol
Exact Mass785.33
IUPAC Name2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC(C)(C1CCCCC1)C(OOCC(O)(Cc1ccc(O)c2ccc(O)cc12)C(O)C(O)C(O)CO)C3
InChIInChI=1S/C43H48N2O12/c1-23-14-34(49)31-15-26-16-36(42(2,27-6-4-3-5-7-27)56-39(26)37(40(31)55-23)45-19-25-12-13-44-32(25)20-45)57-54-22-43(53,41(52)38(51)35(50)21-46)18-24-8-11-33(48)29-10-9-28(47)17-30(24)29/h8-15,17,19,27,35-36,38,41,46-48,50-53H,3-7,16,18,20-22H2,1-2H3/p+1
InChIKeyREJVIMKCUDXECI-UHFFFAOYSA-O
XLogP2.69
TPSA216.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.87
LogP ≤ 52.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163161508) is 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)OC(C)(C1CCCCC1)C(OOCC(O)(Cc1ccc(O)c2ccc(O)cc12)C(O)C(O)C(O)CO)C3.
What is the InChIKey of 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is REJVIMKCUDXECI-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N2O12/c1-23-14-34(49)31-15-26-16-36(42(2,27-6-4-3-5-7-27)56-39(26)37(40(31)55-23)45-19-25-12-13-44-32(25)20-45)57-54-22-43(53,41(52)38(51)35(50)21-46)18-24-8-11-33(48)29-10-9-28(47)17-30(24)29/h8-15,17,19,27,35-36,38,41,46-48,50-53H,3-7,16,18,20-22H2,1-2H3/p+1.
What are the key properties of 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 785.87 g/mol, XLogP of 2.69, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163161508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).