[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate

C84H68O48 — CID 158829935

IUPAC[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.Cc1cc(C(=O)OC2OC(COC(=O)c3ccc(O)cc3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C42H34O25.C42H34O23/c1-13-2-14(3-19(43)29(13)52)41(61)67-42-36(66-40(60)18-10-26(50)33(56)27(51)11-18)35(65-39(59)17-8-24(48)32(55)25(49)9-17)34(64-38(58)16-6-22(46)31(54)23(47)7-16)28(63-42)12-62-37(57)15-4-20(44)30(53)21(45)5-15;1-15-6-17(7-22(44)30(15)51)41(59)65-42-36(64-40(58)20-12-27(49)33(54)28(50)13-20)35(63-39(57)19-10-25(47)32(53)26(48)11-19)34(62-38(56)18-8-23(45)31(52)24(46)9-18)29(61-42)14-60-37(55)16-2-4-21(43)5-3-16/h2-11,28,34-36,42-56H,12H2,1H3;2-13,29,34-36,42-54H,14H2,1H3
InChIKeyIWXLYMROEJCQKH-UHFFFAOYSA-N
MW1845.42 g/mol
LogP5.17
Rot. Bonds22

About [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate

[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate (PubChem CID 158829935) has the molecular formula C84H68O48 and a molecular weight of 1845.42 g/mol. Its IUPAC name is [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate
PubChem CID158829935
Molecular FormulaC84H68O48
Molecular Weight1845.42 g/mol
Exact Mass1844.29
IUPAC Name[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.Cc1cc(C(=O)OC2OC(COC(=O)c3ccc(O)cc3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIInChI=1S/C42H34O25.C42H34O23/c1-13-2-14(3-19(43)29(13)52)41(61)67-42-36(66-40(60)18-10-26(50)33(56)27(51)11-18)35(65-39(59)17-8-24(48)32(55)25(49)9-17)34(64-38(58)16-6-22(46)31(54)23(47)7-16)28(63-42)12-62-37(57)15-4-20(44)30(53)21(45)5-15;1-15-6-17(7-22(44)30(15)51)41(59)65-42-36(64-40(58)20-12-27(49)33(54)28(50)13-20)35(63-39(57)19-10-25(47)32(53)26(48)11-19)34(62-38(56)18-8-23(45)31(52)24(46)9-18)29(61-42)14-60-37(55)16-2-4-21(43)5-3-16/h2-11,28,34-36,42-56H,12H2,1H3;2-13,29,34-36,42-54H,14H2,1H3
InChIKeyIWXLYMROEJCQKH-UHFFFAOYSA-N
XLogP5.17
TPSA807.44 Ų
H-Bond Donors26
H-Bond Acceptors48
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.42
LogP ≤ 55.17
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate with MolForge

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Related Compounds

[2,3-dihydroxy-5-[(4S,5R,6R)-3,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-2-yl]oxycarbonylphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 158531577
[5-[5-[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy]-6-[[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate
CID 161007406
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
[2,3-dihydroxy-5-[(2R,3R,4S,5R,6R)-2,4,5-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 158622616
CID 175827657
CID 175827657
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,5-dihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,5-dihydroxybenzoate
CID 11636473
[2,3-dihydroxy-5-[[(2R,3R,4S,5R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate;methyl 3,5-dihydroxy-4-methylbenzoate
CID 163515145
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10396383
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544

Frequently Asked Questions

What is the IUPAC name of [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate?
The IUPAC name of [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate (CID 158829935) is [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate.
What is the SMILES notation for [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate?
The canonical SMILES for [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate is Cc1cc(C(=O)OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.Cc1cc(C(=O)OC2OC(COC(=O)c3ccc(O)cc3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O.
What is the InChIKey of [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate?
The InChIKey is IWXLYMROEJCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O25.C42H34O23/c1-13-2-14(3-19(43)29(13)52)41(61)67-42-36(66-40(60)18-10-26(50)33(56)27(51)11-18)35(65-39(59)17-8-24(48)32(55)25(49)9-17)34(64-38(58)16-6-22(46)31(54)23(47)7-16)28(63-42)12-62-37(57)15-4-20(44)30(53)21(45)5-15;1-15-6-17(7-22(44)30(15)51)41(59)65-42-36(64-40(58)20-12-27(49)33(54)28(50)13-20)35(63-39(57)19-10-25(47)32(53)26(48)11-19)34(62-38(56)18-8-23(45)31(52)24(46)9-18)29(61-42)14-60-37(55)16-2-4-21(43)5-3-16/h2-11,28,34-36,42-56H,12H2,1H3;2-13,29,34-36,42-54H,14H2,1H3.
What are the key properties of [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate?
[6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate has a molecular weight of 1845.42 g/mol, XLogP of 5.17, 22 rotatable bonds, 26 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-hydroxybenzoyl)oxymethyl]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate;[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4-dihydroxy-5-methylbenzoate is sourced from PubChem (CID 158829935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).