5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H26O10 — CID 162897443

IUPAC5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCc1cc(=O)c2c(CC(=O)C[C@H](C)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
InChIInChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3/t9-,16+,18+,19-,20+,21+/m0/s1
InChIKeyUCHJBTMJIHWPDI-LSTWOCDOSA-N
MW438.43 g/mol
LogP-0.84
Rot. Bonds7

About 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 162897443) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

Compound Name5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID162897443
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILESCc1cc(=O)c2c(CC(=O)C[C@H](C)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
InChIInChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3/t9-,16+,18+,19-,20+,21+/m0/s1
InChIKeyUCHJBTMJIHWPDI-LSTWOCDOSA-N
XLogP-0.84
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162919267
7-hydroxy-2-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14524526
7-hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromen-4-one
CID 14524536
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
5-hydroxy-2-methyl-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162874161
5,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162954034
2-(3,4-dimethoxyphenyl)-5-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162997168
2-(3,4-dihydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163035434
2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162914135
7-methoxy-2-(4-methoxyphenyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 71307300
7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 86333775
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The IUPAC name of 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 162897443) is 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.
What is the SMILES notation for 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The canonical SMILES for 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is Cc1cc(=O)c2c(CC(=O)C[C@H](C)O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1.
What is the InChIKey of 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
The InChIKey is UCHJBTMJIHWPDI-LSTWOCDOSA-N. The full InChI is InChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3/t9-,16+,18+,19-,20+,21+/m0/s1.
What are the key properties of 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?
5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 438.43 g/mol, XLogP of -0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-hydroxy-2-oxopentyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162897443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).