(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one

C28H34N2O10 — CID 163160270

IUPAC(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(CN1CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C28H34N2O10/c1-15-8-20(32)17-9-16-10-25(27(2,3)39-22(16)11-23(17)38-15)40-37-13-24(34)28(36,26(35)21(33)12-31)14-30-7-5-18-19(30)4-6-29-18/h4-6,8-9,11,21,24-26,31,33-36H,7,10,12-14H2,1-3H3/t21-,24+,25-,26-,28-/m1/s1
InChIKeyQSHYLBNHZGEFLP-DBXCSHQOSA-N
MW558.58 g/mol
LogP0.11
Rot. Bonds10

About (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one

(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163160270) has the molecular formula C28H34N2O10 and a molecular weight of 558.58 g/mol. Its IUPAC name is (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163160270
Molecular FormulaC28H34N2O10
Molecular Weight558.58 g/mol
Exact Mass558.22
IUPAC Name(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(CN1CC=C2N=CC=C21)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C28H34N2O10/c1-15-8-20(32)17-9-16-10-25(27(2,3)39-22(16)11-23(17)38-15)40-37-13-24(34)28(36,26(35)21(33)12-31)14-30-7-5-18-19(30)4-6-29-18/h4-6,8-9,11,21,24-26,31,33-36H,7,10,12-14H2,1-3H3/t21-,24+,25-,26-,28-/m1/s1
InChIKeyQSHYLBNHZGEFLP-DBXCSHQOSA-N
XLogP0.11
TPSA174.65 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 50.11
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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163160270) is (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@](O)(CN1CC=C2N=CC=C21)[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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is QSHYLBNHZGEFLP-DBXCSHQOSA-N. The full InChI is InChI=1S/C28H34N2O10/c1-15-8-20(32)17-9-16-10-25(27(2,3)39-22(16)11-23(17)38-15)40-37-13-24(34)28(36,26(35)21(33)12-31)14-30-7-5-18-19(30)4-6-29-18/h4-6,8-9,11,21,24-26,31,33-36H,7,10,12-14H2,1-3H3/t21-,24+,25-,26-,28-/m1/s1.
What are the key properties of (3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one?
(3R)-2,2,8-trimethyl-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 558.58 g/mol, XLogP of 0.11, 10 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-pentahydroxy-3-(2H-pyrrolo[3,2-b]pyrrol-1-ylmethyl)hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163160270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).