(3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one

C29H36N2O10 — CID 163172015

About (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one

(3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163172015) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 g/mol. Its IUPAC name is (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

• Compound Name: (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
• PubChem CID: 163172015
• Molecular Formula: C29H36N2O10
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.24
• IUPAC Name: (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
• SMILES: CCC1=C2C=CN=C2CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2
• InChI: InChI=1S/C29H36N2O10/c1-5-19-16-6-7-30-18(16)11-31(19)24-27-15(9-17-20(33)8-14(2)39-28(17)24)10-23(29(3,4)40-27)41-38-13-22(35)26(37)25(36)21(34)12-32/h6-9,21-23,25-26,32,34-37H,5,10-13H2,1-4H3/t21-,22+,23-,25-,26-/m1/s1
• InChIKey: VSYHRSJDBOSBSD-KBDPUJGOSA-N
• XLogP: 1.02
• TPSA: 174.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?

The IUPAC name of (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163172015) is (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one.

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

The canonical SMILES for (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one is CCC1=C2C=CN=C2CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)O2.

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

The InChIKey is VSYHRSJDBOSBSD-KBDPUJGOSA-N. The full InChI is InChI=1S/C29H36N2O10/c1-5-19-16-6-7-30-18(16)11-31(19)24-27-15(9-17-20(33)8-14(2)39-28(17)24)10-23(29(3,4)40-27)41-38-13-22(35)26(37)25(36)21(34)12-32/h6-9,21-23,25-26,32,34-37H,5,10-13H2,1-4H3/t21-,22+,23-,25-,26-/m1/s1.

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

(3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 572.61 g/mol, XLogP of 1.02, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163172015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).