(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate

C19H20O6S — CID 44660831

IUPAC(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate
SMILESCS/C=C\C(=O)OC1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C19H20O6S/c1-10-7-12(20)17-14(23-10)9-13-11(18(17)22)8-15(19(2,3)25-13)24-16(21)5-6-26-4/h5-7,9,15,22H,8H2,1-4H3/b6-5-
InChIKeySPAMVRJQZFCUHE-WAYWQWQTSA-N
MW376.43 g/mol
LogP3.31
Rot. Bonds3

About (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate

(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate (PubChem CID 44660831) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate
PubChem CID44660831
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate
SMILESCS/C=C\C(=O)OC1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C19H20O6S/c1-10-7-12(20)17-14(23-10)9-13-11(18(17)22)8-15(19(2,3)25-13)24-16(21)5-6-26-4/h5-7,9,15,22H,8H2,1-4H3/b6-5-
InChIKeySPAMVRJQZFCUHE-WAYWQWQTSA-N
XLogP3.31
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate?
The IUPAC name of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate (CID 44660831) is (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate is CS/C=C\C(=O)OC1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C.
What is the InChIKey of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate?
The InChIKey is SPAMVRJQZFCUHE-WAYWQWQTSA-N. The full InChI is InChI=1S/C19H20O6S/c1-10-7-12(20)17-14(23-10)9-13-11(18(17)22)8-15(19(2,3)25-13)24-16(21)5-6-26-4/h5-7,9,15,22H,8H2,1-4H3/b6-5-.
What are the key properties of (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate?
(5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate has a molecular weight of 376.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 44660831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).