(2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

C31H38N2O10 — CID 163182671

IUPAC(2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C31H38N2O10/c1-16-9-22(35)20-10-18-11-25(43-40-15-24(37)28(39)27(38)23(36)14-34)31(2,19-5-3-4-6-19)42-29(18)26(30(20)41-16)33-12-17-7-8-32-21(17)13-33/h7-10,12-13,19,23-25,27-28,32,34,36-39H,3-6,11,14-15H2,1-2H3/t23-,24+,25-,27-,28-,31-/m1/s1
InChIKeyZSXDXNWKGQIENR-ARXQMILRSA-N
MW598.65 g/mol
LogP2.01
Rot. Bonds10

About (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

(2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163182671) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163182671
Molecular FormulaC31H38N2O10
Molecular Weight598.65 g/mol
Exact Mass598.25
IUPAC Name(2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C31H38N2O10/c1-16-9-22(35)20-10-18-11-25(43-40-15-24(37)28(39)27(38)23(36)14-34)31(2,19-5-3-4-6-19)42-29(18)26(30(20)41-16)33-12-17-7-8-32-21(17)13-33/h7-10,12-13,19,23-25,27-28,32,34,36-39H,3-6,11,14-15H2,1-2H3/t23-,24+,25-,27-,28-,31-/m1/s1
InChIKeyZSXDXNWKGQIENR-ARXQMILRSA-N
XLogP2.01
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 52.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163182671) is (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-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-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCC1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is ZSXDXNWKGQIENR-ARXQMILRSA-N. The full InChI is InChI=1S/C31H38N2O10/c1-16-9-22(35)20-10-18-11-25(43-40-15-24(37)28(39)27(38)23(36)14-34)31(2,19-5-3-4-6-19)42-29(18)26(30(20)41-16)33-12-17-7-8-32-21(17)13-33/h7-10,12-13,19,23-25,27-28,32,34,36-39H,3-6,11,14-15H2,1-2H3/t23-,24+,25-,27-,28-,31-/m1/s1.
What are the key properties of (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
(2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 598.65 g/mol, XLogP of 2.01, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-cyclopentyl-2,8-dimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163182671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).