(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one

C19H20O7 — CID 124804406

IUPAC(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)c(O)c2c(c1OC)OC[C@H](Cc1ccc(O)cc1O)C2=O
InChIInChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)7-13(10)21)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1
InChIKeyUFYRDFXCXPHUDD-NSHDSACASA-N
MW360.36 g/mol
LogP2.56
Rot. Bonds4

About (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one

(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 124804406) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
PubChem CID124804406
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)c(O)c2c(c1OC)OC[C@H](Cc1ccc(O)cc1O)C2=O
InChIInChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)7-13(10)21)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1
InChIKeyUFYRDFXCXPHUDD-NSHDSACASA-N
XLogP2.56
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one (CID 124804406) is (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one is COc1c(C)c(O)c2c(c1OC)OC[C@H](Cc1ccc(O)cc1O)C2=O.
What is the InChIKey of (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is UFYRDFXCXPHUDD-NSHDSACASA-N. The full InChI is InChI=1S/C19H20O7/c1-9-15(22)14-16(23)11(6-10-4-5-12(20)7-13(10)21)8-26-18(14)19(25-3)17(9)24-2/h4-5,7,11,20-22H,6,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one?
(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 360.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 124804406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).