[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate

C27H30O11 — CID 56955877

IUPAC[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1cc(O)c2c(=O)c(OCOC(=O)C(C)(C)C)c(-c3ccc(O)c(O)c3)oc2c1
InChIInChI=1S/C27H30O11/c1-26(2,3)24(32)36-12-34-15-10-18(30)20-19(11-15)38-22(14-7-8-16(28)17(29)9-14)23(21(20)31)35-13-37-25(33)27(4,5)6/h7-11,28-30H,12-13H2,1-6H3
InChIKeyVIMBBZXTSZIZLJ-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.43
Rot. Bonds7

About [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate

[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 56955877) has the molecular formula C27H30O11 and a molecular weight of 530.53 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID56955877
Molecular FormulaC27H30O11
Molecular Weight530.53 g/mol
Exact Mass530.18
IUPAC Name[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1cc(O)c2c(=O)c(OCOC(=O)C(C)(C)C)c(-c3ccc(O)c(O)c3)oc2c1
InChIInChI=1S/C27H30O11/c1-26(2,3)24(32)36-12-34-15-10-18(30)20-19(11-15)38-22(14-7-8-16(28)17(29)9-14)23(21(20)31)35-13-37-25(33)27(4,5)6/h7-11,28-30H,12-13H2,1-6H3
InChIKeyVIMBBZXTSZIZLJ-UHFFFAOYSA-N
XLogP4.43
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]methyl 2,2-dimethylpropanoate
CID 25154340
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoylperoxy)-5-methoxy-4-oxochromen-7-yl] 2,2-dimethylpropaneperoxoate
CID 123972319
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
7-[(4-tert-butylphenyl)methoxy]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 142714408
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632254
(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid
CID 142727084

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate (CID 56955877) is [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1cc(O)c2c(=O)c(OCOC(=O)C(C)(C)C)c(-c3ccc(O)c(O)c3)oc2c1.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is VIMBBZXTSZIZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O11/c1-26(2,3)24(32)36-12-34-15-10-18(30)20-19(11-15)38-22(14-7-8-16(28)17(29)9-14)23(21(20)31)35-13-37-25(33)27(4,5)6/h7-11,28-30H,12-13H2,1-6H3.
What are the key properties of [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate?
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 530.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 56955877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).