(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

C40H45N2O12+ — CID 163117565

About (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163117565) has the molecular formula C40H45N2O12+ and a molecular weight of 745.80 g/mol. Its IUPAC name is (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

• Compound Name: (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
• PubChem CID: 163117565
• Molecular Formula: C40H45N2O12+
• Molecular Weight: 745.80 g/mol
• Exact Mass: 745.30
• IUPAC Name: (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
• SMILES: CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2
• InChI: InChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/p+1/t29?,32-,33-,35-,38+,40+/m1/s1
• InChIKey: AIYUJOOLLFXCMQ-ZPPAFHKVSA-O
• XLogP: 1.91
• TPSA: 216.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

The IUPAC name of (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163117565) is (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

What is the SMILES notation for (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

The canonical SMILES for (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2.

What is the InChIKey of (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

The InChIKey is AIYUJOOLLFXCMQ-ZPPAFHKVSA-O. The full InChI is InChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/p+1/t29?,32-,33-,35-,38+,40+/m1/s1.

What are the key properties of (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?

(3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 745.80 g/mol, XLogP of 1.91, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163117565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).