6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C60H88O14 — CID 18718380

IUPAC6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OC2CC3CCC2(C)C3(C)C)C1C1C2CC(CC2C(CC(=O)OC(C)(C)C)OC(=O)C2CCCCC2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C60H88O14/c1-27-30-19-33(39(61)25-42(62)73-57(3,4)5)35(20-30)44(27)46-31-21-34(40(26-43(63)74-58(6,7)8)70-54(67)29-15-13-12-14-16-29)36(22-31)47(46)49-37-24-38(48(49)45-28(2)53(66)72-55(45)68)51(50(37)52(64)65)56(69)71-41-23-32-17-18-60(41,11)59(32,9)10/h27-41,44-51,61H,12-26H2,1-11H3,(H,64,65)
InChIKeyOPDKQJKUPQGVOK-UHFFFAOYSA-N
MW1033.35 g/mol
LogP9.39
Rot. Bonds14

About 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18718380) has the molecular formula C60H88O14 and a molecular weight of 1033.35 g/mol. Its IUPAC name is 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18718380
Molecular FormulaC60H88O14
Molecular Weight1033.35 g/mol
Exact Mass1032.62
IUPAC Name6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OC2CC3CCC2(C)C3(C)C)C1C1C2CC(CC2C(CC(=O)OC(C)(C)C)OC(=O)C2CCCCC2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C60H88O14/c1-27-30-19-33(39(61)25-42(62)73-57(3,4)5)35(20-30)44(27)46-31-21-34(40(26-43(63)74-58(6,7)8)70-54(67)29-15-13-12-14-16-29)36(22-31)47(46)49-37-24-38(48(49)45-28(2)53(66)72-55(45)68)51(50(37)52(64)65)56(69)71-41-23-32-17-18-60(41,11)59(32,9)10/h27-41,44-51,61H,12-26H2,1-11H3,(H,64,65)
InChIKeyOPDKQJKUPQGVOK-UHFFFAOYSA-N
XLogP9.39
TPSA206.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.35
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18718380) is 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(C(C(=O)O)C2C(=O)OC2CC3CCC2(C)C3(C)C)C1C1C2CC(CC2C(CC(=O)OC(C)(C)C)OC(=O)C2CCCCC2)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.
What is the InChIKey of 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OPDKQJKUPQGVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88O14/c1-27-30-19-33(39(61)25-42(62)73-57(3,4)5)35(20-30)44(27)46-31-21-34(40(26-43(63)74-58(6,7)8)70-54(67)29-15-13-12-14-16-29)36(22-31)47(46)49-37-24-38(48(49)45-28(2)53(66)72-55(45)68)51(50(37)52(64)65)56(69)71-41-23-32-17-18-60(41,11)59(32,9)10/h27-41,44-51,61H,12-26H2,1-11H3,(H,64,65).
What are the key properties of 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1033.35 g/mol, XLogP of 9.39, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18718380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).