methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

C24H24O8 — CID 10003354

IUPACmethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18?,24-/m1/s1
InChIKeyFWHAYHIGJSFGKO-VCUSLETLSA-N
MW440.45 g/mol
LogP2.80
Rot. Bonds6

About methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (PubChem CID 10003354) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
PubChem CID10003354
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Namemethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18?,24-/m1/s1
InChIKeyFWHAYHIGJSFGKO-VCUSLETLSA-N
XLogP2.80
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Rosmarinic Acid
CID 5281792
alpha-((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxybenzenepropanoic acid
CID 5099
Butyrolactone Ii
CID 10405953
3-(3,4-Dihydroxyphenyl)-2-((E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl)Oxypropanoic Acid
CID 5315615
Fukinolic Acid
CID 6441059
Methyl Rosmarinate
CID 6479915
Butyrolactone I
CID 51340302
4'-O-Demethylversicolactone D
CID 123740
(5Z)-4-Hydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-5-((4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)methylene)-2(5H)-furanone
CID 54675755
Methyl-4-hydroxy-2-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate
CID 16745402
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
CID 65035
(S)-Rosmarinic acid
CID 639655

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (CID 10003354) is methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The InChIKey is FWHAYHIGJSFGKO-VCUSLETLSA-N. The full InChI is InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3/t18?,24-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 10003354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).