(4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one

C28H37NO11 — CID 162828341

IUPAC(4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
SMILESCc1cc(=O)c2cc3c(cc2o1)O[C@]1(CCC[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C28H37NO11/c1-14-5-19(31)18-6-16-7-24(40-37-13-21(33)27(36)26(35)20(32)12-30)28(39-22(16)9-23(18)38-14)4-2-3-15(10-28)17-8-25(34)29-11-17/h5-6,9,15,17,20-21,24,26-27,30,32-33,35-36H,2-4,7-8,10-13H2,1H3,(H,29,34)/t15-,17+,20-,21+,24-,26-,27-,28+/m1/s1
InChIKeyIAOMINMMRWOFOH-QEXKQLOLSA-N
MW563.60 g/mol
LogP-0.15
Rot. Bonds9

About (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one

(4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one (PubChem CID 162828341) has the molecular formula C28H37NO11 and a molecular weight of 563.60 g/mol. Its IUPAC name is (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
PubChem CID162828341
Molecular FormulaC28H37NO11
Molecular Weight563.60 g/mol
Exact Mass563.24
IUPAC Name(4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
SMILESCc1cc(=O)c2cc3c(cc2o1)O[C@]1(CCC[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C28H37NO11/c1-14-5-19(31)18-6-16-7-24(40-37-13-21(33)27(36)26(35)20(32)12-30)28(39-22(16)9-23(18)38-14)4-2-3-15(10-28)17-8-25(34)29-11-17/h5-6,9,15,17,20-21,24,26-27,30,32-33,35-36H,2-4,7-8,10-13H2,1H3,(H,29,34)/t15-,17+,20-,21+,24-,26-,27-,28+/m1/s1
InChIKeyIAOMINMMRWOFOH-QEXKQLOLSA-N
XLogP-0.15
TPSA188.15 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 5-0.15
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 (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one (CID 162828341) is (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one is Cc1cc(=O)c2cc3c(cc2o1)O[C@]1(CCC[C@@H]([C@@H]2CNC(=O)C2)C1)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The InChIKey is IAOMINMMRWOFOH-QEXKQLOLSA-N. The full InChI is InChI=1S/C28H37NO11/c1-14-5-19(31)18-6-16-7-24(40-37-13-21(33)27(36)26(35)20(32)12-30)28(39-22(16)9-23(18)38-14)4-2-3-15(10-28)17-8-25(34)29-11-17/h5-6,9,15,17,20-21,24,26-27,30,32-33,35-36H,2-4,7-8,10-13H2,1H3,(H,29,34)/t15-,17+,20-,21+,24-,26-,27-,28+/m1/s1.
What are the key properties of (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
(4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one has a molecular weight of 563.60 g/mol, XLogP of -0.15, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1'R,2S,3R)-8-methyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxyspiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 162828341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).