(3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one

C18H18O6 — CID 163038741

IUPAC(3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C[C@H]2COc3c(OC)c(O)cc(O)c3C2=O)cc1
InChIInChI=1S/C18H18O6/c1-22-12-5-3-10(4-6-12)7-11-9-24-18-15(16(11)21)13(19)8-14(20)17(18)23-2/h3-6,8,11,19-20H,7,9H2,1-2H3/t11-/m0/s1
InChIKeyDRTJQLXXIYJUMB-NSHDSACASA-N
MW330.34 g/mol
LogP2.55
Rot. Bonds4

About (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one

(3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one (PubChem CID 163038741) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
PubChem CID163038741
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C[C@H]2COc3c(OC)c(O)cc(O)c3C2=O)cc1
InChIInChI=1S/C18H18O6/c1-22-12-5-3-10(4-6-12)7-11-9-24-18-15(16(11)21)13(19)8-14(20)17(18)23-2/h3-6,8,11,19-20H,7,9H2,1-2H3/t11-/m0/s1
InChIKeyDRTJQLXXIYJUMB-NSHDSACASA-N
XLogP2.55
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one
CID 638293
5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one
CID 46195373
(3R)-5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 102029338
5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,3-dihydrochromen-4-one
CID 14427389
3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one
CID 14159191
(3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one
CID 162921322
3-[(4-hydroxy-3-methoxyphenyl)methyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 142744862
(3S)-3-[(2,4-dihydroxyphenyl)methyl]-5-hydroxy-7,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one
CID 124804406
(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 14159176
7-[(4-hydroxy-3-methoxyphenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-h]chromen-6-one
CID 44814526
5,7-dihydroxy-3,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 24868417
6-chloro-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 69167667

Frequently Asked Questions

What is the IUPAC name of (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one (CID 163038741) is (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one is COc1ccc(C[C@H]2COc3c(OC)c(O)cc(O)c3C2=O)cc1.
What is the InChIKey of (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is DRTJQLXXIYJUMB-NSHDSACASA-N. The full InChI is InChI=1S/C18H18O6/c1-22-12-5-3-10(4-6-12)7-11-9-24-18-15(16(11)21)13(19)8-14(20)17(18)23-2/h3-6,8,11,19-20H,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one?
(3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 330.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163038741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).