4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid

C44H66O11 — CID 163678453

IUPAC4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(C)O)C(=O)OCc1ccccc1)C(=O)OC12CC3CCC1(C)C32C)C(=O)O
InChIInChI=1S/C44H66O11/c1-13-38(7,33(47)48)25-41(10,36(51)55-44-22-31-19-20-42(44,11)43(31,44)12)27-40(9,35(50)53-24-30-17-15-14-16-18-30)26-39(8,34(49)52-23-29(3)45)21-28(2)32(46)54-37(4,5)6/h14-18,28-29,31,45H,13,19-27H2,1-12H3,(H,47,48)
InChIKeyJITGKWZPPXOXAL-UHFFFAOYSA-N
MW771.00 g/mol
LogP7.83
Rot. Bonds19

About 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid

4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid (PubChem CID 163678453) has the molecular formula C44H66O11 and a molecular weight of 771.00 g/mol. Its IUPAC name is 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid.

Molecular Properties

Compound Name4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid
PubChem CID163678453
Molecular FormulaC44H66O11
Molecular Weight771.00 g/mol
Exact Mass770.46
IUPAC Name4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(C)O)C(=O)OCc1ccccc1)C(=O)OC12CC3CCC1(C)C32C)C(=O)O
InChIInChI=1S/C44H66O11/c1-13-38(7,33(47)48)25-41(10,36(51)55-44-22-31-19-20-42(44,11)43(31,44)12)27-40(9,35(50)53-24-30-17-15-14-16-18-30)26-39(8,34(49)52-23-29(3)45)21-28(2)32(46)54-37(4,5)6/h14-18,28-29,31,45H,13,19-27H2,1-12H3,(H,47,48)
InChIKeyJITGKWZPPXOXAL-UHFFFAOYSA-N
XLogP7.83
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid with MolForge

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Related Compounds

2-ethyl-8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-triacontakis(2-hydroxypropoxycarbonyl)-4-(2-methoxyethoxycarbonyl)-6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,68-tritriacontamethyl-69-[(2-methylpropan-2-yl)oxy]-69-oxo-6-phenylmethoxycarbonylnonahexacontanoic acid
CID 123255978
2-ethyl-8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-triacontakis(2-hydroxypropoxycarbonyl)-4-(2-methoxyethoxycarbonyl)-6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,68-tritriacontamethyl-69-[(2-methylpropan-2-yl)oxy]-69-oxo-6-phenylmethoxycarbonylnonahexacontanoic acid;methane
CID 163489410
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benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
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CID 20675711
CID 58946341
CID 58946341
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid?
The IUPAC name of 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid (CID 163678453) is 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid.
What is the SMILES notation for 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid?
The canonical SMILES for 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OCC(C)O)C(=O)OCc1ccccc1)C(=O)OC12CC3CCC1(C)C32C)C(=O)O.
What is the InChIKey of 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid?
The InChIKey is JITGKWZPPXOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O11/c1-13-38(7,33(47)48)25-41(10,36(51)55-44-22-31-19-20-42(44,11)43(31,44)12)27-40(9,35(50)53-24-30-17-15-14-16-18-30)26-39(8,34(49)52-23-29(3)45)21-28(2)32(46)54-37(4,5)6/h14-18,28-29,31,45H,13,19-27H2,1-12H3,(H,47,48).
What are the key properties of 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid?
4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid has a molecular weight of 771.00 g/mol, XLogP of 7.83, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2-dimethyl-7-tricyclo[3.2.0.02,7]heptanyl)oxycarbonyl]-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,4,6,8,10-pentamethyl-11-[(2-methylpropan-2-yl)oxy]-11-oxo-6-phenylmethoxycarbonylundecanoic acid is sourced from PubChem (CID 163678453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).