6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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

C46H66O11 — CID 18718381

IUPAC6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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)C1C1C(C)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C3CCCCC3)C1C2
InChIInChI=1S/C46H66O11/c1-21-24-16-26(30(20-32(47)57-44(3,4)5)54-41(51)23-12-10-9-11-13-23)27(17-24)33(21)35-28-19-29(36(35)34-22(2)40(50)56-42(34)52)38(37(28)39(48)49)43(53)55-31-18-25-14-15-46(31,8)45(25,6)7/h21-31,33-38H,9-20H2,1-8H3,(H,48,49)
InChIKeyLEGUJEKNPGCEAG-UHFFFAOYSA-N
MW795.02 g/mol
LogP7.41
Rot. Bonds10

About 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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-methyl-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 18718381) has the molecular formula C46H66O11 and a molecular weight of 795.02 g/mol. Its IUPAC name is 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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-methyl-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 CID18718381
Molecular FormulaC46H66O11
Molecular Weight795.02 g/mol
Exact Mass794.46
IUPAC Name6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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)C1C1C(C)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C3CCCCC3)C1C2
InChIInChI=1S/C46H66O11/c1-21-24-16-26(30(20-32(47)57-44(3,4)5)54-41(51)23-12-10-9-11-13-23)27(17-24)33(21)35-28-19-29(36(35)34-22(2)40(50)56-42(34)52)38(37(28)39(48)49)43(53)55-31-18-25-14-15-46(31,8)45(25,6)7/h21-31,33-38H,9-20H2,1-8H3,(H,48,49)
InChIKeyLEGUJEKNPGCEAG-UHFFFAOYSA-N
XLogP7.41
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-methyl-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-methyl-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-methyl-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 18718381) is 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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-methyl-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-methyl-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)C1C1C(C)C2CC(C(CC(=O)OC(C)(C)C)OC(=O)C3CCCCC3)C1C2.
What is the InChIKey of 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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 LEGUJEKNPGCEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66O11/c1-21-24-16-26(30(20-32(47)57-44(3,4)5)54-41(51)23-12-10-9-11-13-23)27(17-24)33(21)35-28-19-29(36(35)34-22(2)40(50)56-42(34)52)38(37(28)39(48)49)43(53)55-31-18-25-14-15-46(31,8)45(25,6)7/h21-31,33-38H,9-20H2,1-8H3,(H,48,49).
What are the key properties of 6-[6-[1-(cyclohexanecarbonyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-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-methyl-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 795.02 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-methyl-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 18718381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).