methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate

C24H24O7 — CID 69083707

IUPACmethyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate
SMILESCOC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3
InChIKeyRYHLQSVMWLBCJO-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate

methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate (PubChem CID 69083707) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate
PubChem CID69083707
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate
SMILESCOC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)C1c1ccc(O)cc1
InChIInChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3
InChIKeyRYHLQSVMWLBCJO-UHFFFAOYSA-N
XLogP2.97
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate with MolForge

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Related Compounds

Butyrolactone I
CID 51340302
4'-O-Demethylversicolactone D
CID 123740
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
CID 139583377
CID 5235506
CID 5235506
Aspernolide B
CID 25243208
(+)-3',3''-Di-(dimethylallyl)-butyrolactone II
CID 122362387
(+/-)-tylopilusin B
CID 71452582
methyl (1R,5R)-1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 71456087
(+/-)-tylopilusin A
CID 71459811
methyl (1R,5R)-1,3,5-trihydroxy-2,5-bis(4-hydroxyphenyl)-4-oxocyclopent-2-ene-1-carboxylate
CID 71463266
2-O-methylbutyrolactone I
CID 93233229
Butyrolactone VII
CID 49800902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate (CID 69083707) is methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate is COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)C1c1ccc(O)cc1.
What is the InChIKey of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate?
The InChIKey is RYHLQSVMWLBCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3.
What are the key properties of methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate?
methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 69083707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).