5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione

C17H18O6S — CID 46180764

IUPAC5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
SMILESCCCc1cc(=O)oc2c3c(cc(O)c12)OC(CS(C)=O)CC3=O
InChIInChI=1S/C17H18O6S/c1-3-4-9-5-14(20)23-17-15(9)12(19)7-13-16(17)11(18)6-10(22-13)8-24(2)21/h5,7,10,19H,3-4,6,8H2,1-2H3
InChIKeyDOISACFEHZDOGL-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.16
Rot. Bonds4

About 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione

5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione (PubChem CID 46180764) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione.

Molecular Properties

Compound Name5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
PubChem CID46180764
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione
SMILESCCCc1cc(=O)oc2c3c(cc(O)c12)OC(CS(C)=O)CC3=O
InChIInChI=1S/C17H18O6S/c1-3-4-9-5-14(20)23-17-15(9)12(19)7-13-16(17)11(18)6-10(22-13)8-24(2)21/h5,7,10,19H,3-4,6,8H2,1-2H3
InChIKeyDOISACFEHZDOGL-UHFFFAOYSA-N
XLogP2.16
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
The IUPAC name of 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione (CID 46180764) is 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione.
What is the SMILES notation for 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
The canonical SMILES for 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione is CCCc1cc(=O)oc2c3c(cc(O)c12)OC(CS(C)=O)CC3=O.
What is the InChIKey of 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
The InChIKey is DOISACFEHZDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-3-4-9-5-14(20)23-17-15(9)12(19)7-13-16(17)11(18)6-10(22-13)8-24(2)21/h5,7,10,19H,3-4,6,8H2,1-2H3.
What are the key properties of 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione?
5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione has a molecular weight of 350.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-(methylsulfinylmethyl)-4-propyl-8,9-dihydropyrano[2,3-h]chromene-2,10-dione is sourced from PubChem (CID 46180764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).