5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

C49H72O12 — CID 18718376

IUPAC5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)O)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/C49H72O12/c1-22-25-14-28(34(50)20-36(51)60-48(3,4)5)30(15-25)38(22)40-26-16-29(35(21-37(52)61-49(6,7)8)58-46(56)24-12-10-9-11-13-24)31(17-26)43(40)41-27-18-32(33(19-27)44(53)54)42(41)39-23(2)45(55)59-47(39)57/h22-35,38-43,50H,9-21H2,1-8H3,(H,53,54)
InChIKeyUKLXVMCZOPBTMX-UHFFFAOYSA-N
MW853.10 g/mol
LogP7.41
Rot. Bonds12

About 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid

5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18718376) has the molecular formula C49H72O12 and a molecular weight of 853.10 g/mol. Its IUPAC name is 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18718376
Molecular FormulaC49H72O12
Molecular Weight853.10 g/mol
Exact Mass852.50
IUPAC Name5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)O)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/C49H72O12/c1-22-25-14-28(34(50)20-36(51)60-48(3,4)5)30(15-25)38(22)40-26-16-29(35(21-37(52)61-49(6,7)8)58-46(56)24-12-10-9-11-13-24)31(17-26)43(40)41-27-18-32(33(19-27)44(53)54)42(41)39-23(2)45(55)59-47(39)57/h22-35,38-43,50H,9-21H2,1-8H3,(H,53,54)
InChIKeyUKLXVMCZOPBTMX-UHFFFAOYSA-N
XLogP7.41
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.10
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18718376) is 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)OC(=O)C1C1C2CC(CC2C(=O)O)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 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UKLXVMCZOPBTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72O12/c1-22-25-14-28(34(50)20-36(51)60-48(3,4)5)30(15-25)38(22)40-26-16-29(35(21-37(52)61-49(6,7)8)58-46(56)24-12-10-9-11-13-24)31(17-26)43(40)41-27-18-32(33(19-27)44(53)54)42(41)39-23(2)45(55)59-47(39)57/h22-35,38-43,50H,9-21H2,1-8H3,(H,53,54).
What are the key properties of 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 853.10 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18718376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).