4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate

C45H60O9 — CID 59798461

IUPAC4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate
SMILESO=C(OCC1CC2CC1C1CC(CO)CC21)c1ccc(C(=O)OCC2CC3C4CC(CO)C(C4)C3C2)c(C(=O)OCC2CC3C4CC(CO)C(C4)C3C2)c1
InChIInChI=1S/C45H60O9/c46-16-22-3-33-28-11-31(38(15-28)39(33)4-22)21-54-43(49)25-1-2-32(44(50)52-19-23-5-34-26-9-29(17-47)36(13-26)40(34)7-23)42(12-25)45(51)53-20-24-6-35-27-10-30(18-48)37(14-27)41(35)8-24/h1-2,12,22-24,26-31,33-41,46-48H,3-11,13-21H2
InChIKeyYXYQSZBQUQZJAJ-UHFFFAOYSA-N
MW744.97 g/mol
LogP6.03
Rot. Bonds12

About 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate

4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate (PubChem CID 59798461) has the molecular formula C45H60O9 and a molecular weight of 744.97 g/mol. Its IUPAC name is 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate
PubChem CID59798461
Molecular FormulaC45H60O9
Molecular Weight744.97 g/mol
Exact Mass744.42
IUPAC Name4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate
SMILESO=C(OCC1CC2CC1C1CC(CO)CC21)c1ccc(C(=O)OCC2CC3C4CC(CO)C(C4)C3C2)c(C(=O)OCC2CC3C4CC(CO)C(C4)C3C2)c1
InChIInChI=1S/C45H60O9/c46-16-22-3-33-28-11-31(38(15-28)39(33)4-22)21-54-43(49)25-1-2-32(44(50)52-19-23-5-34-26-9-29(17-47)36(13-26)40(34)7-23)42(12-25)45(51)53-20-24-6-35-27-10-30(18-48)37(14-27)41(35)8-24/h1-2,12,22-24,26-31,33-41,46-48H,3-11,13-21H2
InChIKeyYXYQSZBQUQZJAJ-UHFFFAOYSA-N
XLogP6.03
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.97
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate with MolForge

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Related Compounds

3-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O-[[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] 5-hydroxybenzene-1,3-dicarboxylate
CID 88988181
[(1R,2S,4R,6R,7R,8S)-8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methanol
CID 121488643
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate
CID 165395716
2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate
CID 138705308
1-O-[[(2R,6R)-8-[7-[6-hexyl-3-octyl-2-[7-[[(2R,6R)-4-[[3-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methoxycarbonyl]benzoyl]oxymethyl]-8-tricyclo[5.2.1.02,6]decanyl]methoxy]-7-oxoheptyl]cyclohexyl]heptanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl] 3-O-[[(2R,6R)-4-(7-oxabicyclo[4.1.0]heptane-3-carbonyloxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,3-dicarboxylate
CID 59821413
[4-(nitrosomethyl)-8-tricyclo[5.2.1.02,6]decanyl]methanol
CID 118501069
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
[8-(2-methylprop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-methoxybut-2-enoate
CID 139788272

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate (CID 59798461) is 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate is O=C(OCC1CC2CC1C1CC(CO)CC21)c1ccc(C(=O)OCC2CC3C4CC(CO)C(C4)C3C2)c(C(=O)OCC2CC3C4CC(CO)C(C4)C3C2)c1.
What is the InChIKey of 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate?
The InChIKey is YXYQSZBQUQZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O9/c46-16-22-3-33-28-11-31(38(15-28)39(33)4-22)21-54-43(49)25-1-2-32(44(50)52-19-23-5-34-26-9-29(17-47)36(13-26)40(34)7-23)42(12-25)45(51)53-20-24-6-35-27-10-30(18-48)37(14-27)41(35)8-24/h1-2,12,22-24,26-31,33-41,46-48H,3-11,13-21H2.
What are the key properties of 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate?
4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate has a molecular weight of 744.97 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl] 1-O,2-O-bis[[8-(hydroxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 59798461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).