methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

C24H24O7 — CID 25265784

IUPACmethyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc3c(c2)CCC(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O7/c1-23(2)11-10-16-12-14(4-9-18(16)30-23)13-24(22(28)29-3)19(20(26)21(27)31-24)15-5-7-17(25)8-6-15/h4-9,12,25-26H,10-11,13H2,1-3H3/t24-/m1/s1
InChIKeyYCHNFUWRXHTAFK-XMMPIXPASA-N
MW424.45 g/mol
LogP3.48
Rot. Bonds4

About methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (PubChem CID 25265784) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
PubChem CID25265784
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Namemethyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc3c(c2)CCC(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O7/c1-23(2)11-10-16-12-14(4-9-18(16)30-23)13-24(22(28)29-3)19(20(26)21(27)31-24)15-5-7-17(25)8-6-15/h4-9,12,25-26H,10-11,13H2,1-3H3/t24-/m1/s1
InChIKeyYCHNFUWRXHTAFK-XMMPIXPASA-N
XLogP3.48
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (CID 25265784) is methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc3c(c2)CCC(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The InChIKey is YCHNFUWRXHTAFK-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24O7/c1-23(2)11-10-16-12-14(4-9-18(16)30-23)13-24(22(28)29-3)19(20(26)21(27)31-24)15-5-7-17(25)8-6-15/h4-9,12,25-26H,10-11,13H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 25265784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).