methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C30H28O9 — CID 98885665

IUPACmethyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESC=C(C)COc1cc([C@@H](CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OC
InChIInChI=1S/C30H28O9/c1-16(2)15-38-23-12-18(10-11-21(23)36-3)19(13-24(32)37-4)25-27(33)29(35)28(34)26-20(31)14-22(39-30(25)26)17-8-6-5-7-9-17/h5-12,14,19,33-35H,1,13,15H2,2-4H3/t19-/m1/s1
InChIKeyHGQPXDPYODWARJ-LJQANCHMSA-N
MW532.55 g/mol
LogP5.24
Rot. Bonds9

About methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 98885665) has the molecular formula C30H28O9 and a molecular weight of 532.55 g/mol. Its IUPAC name is methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID98885665
Molecular FormulaC30H28O9
Molecular Weight532.55 g/mol
Exact Mass532.17
IUPAC Namemethyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESC=C(C)COc1cc([C@@H](CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OC
InChIInChI=1S/C30H28O9/c1-16(2)15-38-23-12-18(10-11-21(23)36-3)19(13-24(32)37-4)25-27(33)29(35)28(34)26-20(31)14-22(39-30(25)26)17-8-6-5-7-9-17/h5-12,14,19,33-35H,1,13,15H2,2-4H3/t19-/m1/s1
InChIKeyHGQPXDPYODWARJ-LJQANCHMSA-N
XLogP5.24
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (3S)-3-(3,4-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488937
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl 3-(3-methoxy-4-propan-2-yloxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75491566
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
methyl (3R)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(2,4,5-trimethoxyphenyl)propanoate
CID 97488332
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872
methyl (3R)-3-(2,3-dimethoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488874
methyl 3-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-3-methoxyphenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492258
methyl 3-thiophen-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 75492147
8-[(1R)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]-5,6,7-trihydroxy-2-phenylchromen-4-one
CID 99992509
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97424497

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 98885665) is methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is C=C(C)COc1cc([C@@H](CC(=O)OC)c2c(O)c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)ccc1OC.
What is the InChIKey of methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is HGQPXDPYODWARJ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28O9/c1-16(2)15-38-23-12-18(10-11-21(23)36-3)19(13-24(32)37-4)25-27(33)29(35)28(34)26-20(31)14-22(39-30(25)26)17-8-6-5-7-9-17/h5-12,14,19,33-35H,1,13,15H2,2-4H3/t19-/m1/s1.
What are the key properties of methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 532.55 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 98885665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).