methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

C48H48O15 — CID 156582841

IUPACmethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)OC3=C(c4ccc(O)cc4)[C@](Cc4ccc(O)c(CC=C(C)C)c4)(C(=O)OC)OC3=O)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C48H48O15/c1-26(2)7-10-31-21-27(8-19-35(31)51)25-48(45(58)60-6)39(30-13-17-34(50)18-14-30)41(43(56)63-48)61-46(3,4)37(53)23-32-22-28(9-20-36(32)52)24-47(44(57)59-5)38(40(54)42(55)62-47)29-11-15-33(49)16-12-29/h7-9,11-22,37,49-54H,10,23-25H2,1-6H3/t37-,47+,48+/m0/s1
InChIKeyXRXQMZPSBVWOJK-VGNREWJASA-N
MW864.90 g/mol
LogP5.82
Rot. Bonds15

About methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (PubChem CID 156582841) has the molecular formula C48H48O15 and a molecular weight of 864.90 g/mol. Its IUPAC name is methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
PubChem CID156582841
Molecular FormulaC48H48O15
Molecular Weight864.90 g/mol
Exact Mass864.30
IUPAC Namemethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)OC3=C(c4ccc(O)cc4)[C@](Cc4ccc(O)c(CC=C(C)C)c4)(C(=O)OC)OC3=O)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C48H48O15/c1-26(2)7-10-31-21-27(8-19-35(31)51)25-48(45(58)60-6)39(30-13-17-34(50)18-14-30)41(43(56)63-48)61-46(3,4)37(53)23-32-22-28(9-20-36(32)52)24-47(44(57)59-5)38(40(54)42(55)62-47)29-11-15-33(49)16-12-29/h7-9,11-22,37,49-54H,10,23-25H2,1-6H3/t37-,47+,48+/m0/s1
InChIKeyXRXQMZPSBVWOJK-VGNREWJASA-N
XLogP5.82
TPSA235.81 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500864.90
LogP ≤ 55.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (CID 156582841) is methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(C[C@H](O)C(C)(C)OC3=C(c4ccc(O)cc4)[C@](Cc4ccc(O)c(CC=C(C)C)c4)(C(=O)OC)OC3=O)c2)OC(=O)C(O)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The InChIKey is XRXQMZPSBVWOJK-VGNREWJASA-N. The full InChI is InChI=1S/C48H48O15/c1-26(2)7-10-31-21-27(8-19-35(31)51)25-48(45(58)60-6)39(30-13-17-34(50)18-14-30)41(43(56)63-48)61-46(3,4)37(53)23-32-22-28(9-20-36(32)52)24-47(44(57)59-5)38(40(54)42(55)62-47)29-11-15-33(49)16-12-29/h7-9,11-22,37,49-54H,10,23-25H2,1-6H3/t37-,47+,48+/m0/s1.
What are the key properties of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate has a molecular weight of 864.90 g/mol, XLogP of 5.82, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 156582841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).