[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate

C23H20O8 — CID 142698592

IUPAC[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1OC(=O)C=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H20O8/c1-23(2)19(30-21(27)5-3-12-7-15(24)22(28)16(25)8-12)10-14-9-13-4-6-20(26)29-17(13)11-18(14)31-23/h3-9,11,19,24-25,28H,10H2,1-2H3/t19-/m1/s1
InChIKeyMALCTRDCDMKDJD-LJQANCHMSA-N
MW424.41 g/mol
LogP3.25
Rot. Bonds3

About [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate

[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate (PubChem CID 142698592) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
PubChem CID142698592
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESCC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1OC(=O)C=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H20O8/c1-23(2)19(30-21(27)5-3-12-7-15(24)22(28)16(25)8-12)10-14-9-13-4-6-20(26)29-17(13)11-18(14)31-23/h3-9,11,19,24-25,28H,10H2,1-2H3/t19-/m1/s1
InChIKeyMALCTRDCDMKDJD-LJQANCHMSA-N
XLogP3.25
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
CID 142698588
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate
CID 142698602
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 50908346
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-(2-methoxyphenyl)prop-2-enoate
CID 142692170
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 89299007
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) N-cyclopentylcarbamate
CID 175795319
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
CID 50905352
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 45137417
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
CID 53491952

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate (CID 142698592) is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate is CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1OC(=O)C=Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The InChIKey is MALCTRDCDMKDJD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20O8/c1-23(2)19(30-21(27)5-3-12-7-15(24)22(28)16(25)8-12)10-14-9-13-4-6-20(26)29-17(13)11-18(14)31-23/h3-9,11,19,24-25,28H,10H2,1-2H3/t19-/m1/s1.
What are the key properties of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate has a molecular weight of 424.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 142698592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).