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

C27H32N2O10 — CID 163176786

IUPAC(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C27H32N2O10/c1-13-6-18(31)16-7-15-8-21(39-36-12-20(33)24(35)23(34)19(32)11-30)27(2,3)38-25(15)22(26(16)37-13)29-9-14-4-5-28-17(14)10-29/h4-7,10,19-21,23-24,30,32-35H,8-9,11-12H2,1-3H3/t19-,20+,21-,23-,24-/m1/s1
InChIKeyXOJKSYSMWJPJDO-NJHHKMHKSA-N
MW544.56 g/mol
LogP0.24
Rot. Bonds9

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

(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163176786) has the molecular formula C27H32N2O10 and a molecular weight of 544.56 g/mol. Its IUPAC name is (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163176786
Molecular FormulaC27H32N2O10
Molecular Weight544.56 g/mol
Exact Mass544.21
IUPAC Name(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C27H32N2O10/c1-13-6-18(31)16-7-15-8-21(39-36-12-20(33)24(35)23(34)19(32)11-30)27(2,3)38-25(15)22(26(16)37-13)29-9-14-4-5-28-17(14)10-29/h4-7,10,19-21,23-24,30,32-35H,8-9,11-12H2,1-3H3/t19-,20+,21-,23-,24-/m1/s1
InChIKeyXOJKSYSMWJPJDO-NJHHKMHKSA-N
XLogP0.24
TPSA174.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 50.24
H-Bond Donors ≤ 55
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)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-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 (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163176786) is (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c(N4C=C5N=CC=C5C4)c2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is XOJKSYSMWJPJDO-NJHHKMHKSA-N. The full InChI is InChI=1S/C27H32N2O10/c1-13-6-18(31)16-7-15-8-21(39-36-12-20(33)24(35)23(34)19(32)11-30)27(2,3)38-25(15)22(26(16)37-13)29-9-14-4-5-28-17(14)10-29/h4-7,10,19-21,23-24,30,32-35H,8-9,11-12H2,1-3H3/t19-,20+,21-,23-,24-/m1/s1.
What are the key properties of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 544.56 g/mol, XLogP of 0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163176786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).