4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

C15H16O6S — CID 90901023

IUPAC4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(OC3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15?/m1/s1
InChIKeyJRHNIQQUVJOPQC-JPMCUGQXSA-N
MW324.35 g/mol
LogP0.64
Rot. Bonds2

About 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one (PubChem CID 90901023) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
PubChem CID90901023
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(OC3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15?/m1/s1
InChIKeyJRHNIQQUVJOPQC-JPMCUGQXSA-N
XLogP0.64
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-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

7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
CID 142894149
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 15714372
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 11251068
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
[(2R,3R,4S,5S)-5-acetyloxy-3-[2-(dimethylamino)acetyl]oxy-2-(4-methyl-2-oxochromen-7-yl)oxythian-4-yl] 2-(dimethylamino)acetate
CID 87878058
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]phosphonic acid
CID 10643963
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
7-[(2R,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 170274602
7-[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 85471127

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
The IUPAC name of 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one (CID 90901023) is 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
The canonical SMILES for 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one is Cc1cc(=O)oc2cc(OC3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
The InChIKey is JRHNIQQUVJOPQC-JPMCUGQXSA-N. The full InChI is InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15?/m1/s1.
What are the key properties of 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one has a molecular weight of 324.35 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one is sourced from PubChem (CID 90901023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).