methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate

C29H26O10 — CID 98885000

IUPACmethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
SMILESC=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1
InChIInChI=1S/C29H26O10/c1-14(2)13-38-17-7-4-15(5-8-17)18(11-23(34)37-3)24-21(32)12-22(33)25-26(35)27(36)28(39-29(24)25)16-6-9-19(30)20(31)10-16/h4-10,12,18,30-33,36H,1,11,13H2,2-3H3/t18-/m0/s1
InChIKeyLOBYOIOQWCHLJH-SFHVURJKSA-N
MW534.52 g/mol
LogP4.64
Rot. Bonds8

About methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate

methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate (PubChem CID 98885000) has the molecular formula C29H26O10 and a molecular weight of 534.52 g/mol. Its IUPAC name is methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
PubChem CID98885000
Molecular FormulaC29H26O10
Molecular Weight534.52 g/mol
Exact Mass534.15
IUPAC Namemethyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
SMILESC=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1
InChIInChI=1S/C29H26O10/c1-14(2)13-38-17-7-4-15(5-8-17)18(11-23(34)37-3)24-21(32)12-22(33)25-26(35)27(36)28(39-29(24)25)16-6-9-19(30)20(31)10-16/h4-10,12,18,30-33,36H,1,11,13H2,2-3H3/t18-/m0/s1
InChIKeyLOBYOIOQWCHLJH-SFHVURJKSA-N
XLogP4.64
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate
CID 71825717
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-fluorophenyl)propanoate
CID 97488886
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
CID 97488541
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 71826836
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate
CID 75492497
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
CID 98885334
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(furan-2-yl)propanoate
CID 71827367
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 75491361
methyl (3R)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 98885073
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate
CID 75492526
methyl (3R)-3-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]propanoate
CID 99693652

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate (CID 98885000) is methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate is C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)cc1.
What is the InChIKey of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate?
The InChIKey is LOBYOIOQWCHLJH-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26O10/c1-14(2)13-38-17-7-4-15(5-8-17)18(11-23(34)37-3)24-21(32)12-22(33)25-26(35)27(36)28(39-29(24)25)16-6-9-19(30)20(31)10-16/h4-10,12,18,30-33,36H,1,11,13H2,2-3H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate?
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate has a molecular weight of 534.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate is sourced from PubChem (CID 98885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).