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

C16H18O7S — CID 72701412

IUPAC4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one
SMILESCc1cc(=O)oc2cc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C16H18O7S/c1-7-4-12(18)22-10-5-8(2-3-9(7)10)24-16-15(21)14(20)13(19)11(6-17)23-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16+/m1/s1
InChIKeyAKSNEURHIUMDFR-CHUNWDLHSA-N
MW354.38 g/mol
LogP-0.01
Rot. Bonds3

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

4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one (PubChem CID 72701412) has the molecular formula C16H18O7S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one
PubChem CID72701412
Molecular FormulaC16H18O7S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Name4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one
SMILESCc1cc(=O)oc2cc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C16H18O7S/c1-7-4-12(18)22-10-5-8(2-3-9(7)10)24-16-15(21)14(20)13(19)11(6-17)23-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16+/m1/s1
InChIKeyAKSNEURHIUMDFR-CHUNWDLHSA-N
XLogP-0.01
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one?
The IUPAC name of 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one (CID 72701412) is 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one.
What is the SMILES notation for 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one?
The canonical SMILES for 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one is Cc1cc(=O)oc2cc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one?
The InChIKey is AKSNEURHIUMDFR-CHUNWDLHSA-N. The full InChI is InChI=1S/C16H18O7S/c1-7-4-12(18)22-10-5-8(2-3-9(7)10)24-16-15(21)14(20)13(19)11(6-17)23-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16+/m1/s1.
What are the key properties of 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one?
4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one has a molecular weight of 354.38 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylchromen-2-one is sourced from PubChem (CID 72701412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).