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

C47H66O13 — CID 18718372

IUPAC5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CC(C(=O)O)C(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C47H66O13/c1-19-23-11-26(32(48)16-33(49)60-47(3,4)5)27(12-23)34(19)38-30-15-31(40(41(30)45(54)58-18-56-6)44(53)57-17-25-10-21-7-8-22(25)9-21)39(38)36-24-13-28(29(14-24)42(50)51)37(36)35-20(2)43(52)59-46(35)55/h19-32,34-41,48H,7-18H2,1-6H3,(H,50,51)
InChIKeyMUTBXBYLOXXFRY-UHFFFAOYSA-N
MW839.03 g/mol
LogP5.54
Rot. Bonds13

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

5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18718372) has the molecular formula C47H66O13 and a molecular weight of 839.03 g/mol. Its IUPAC name is 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18718372
Molecular FormulaC47H66O13
Molecular Weight839.03 g/mol
Exact Mass838.45
IUPAC Name5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CC(C(=O)O)C(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C47H66O13/c1-19-23-11-26(32(48)16-33(49)60-47(3,4)5)27(12-23)34(19)38-30-15-31(40(41(30)45(54)58-18-56-6)44(53)57-17-25-10-21-7-8-22(25)9-21)39(38)36-24-13-28(29(14-24)42(50)51)37(36)35-20(2)43(52)59-46(35)55/h19-32,34-41,48H,7-18H2,1-6H3,(H,50,51)
InChIKeyMUTBXBYLOXXFRY-UHFFFAOYSA-N
XLogP5.54
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.03
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18718372) is 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid is COCOC(=O)C1C2CC(C1C(=O)OCC1CC3CCC1C3)C(C1C3CC(C(=O)O)C(C3)C1C1C(=O)OC(=O)C1C)C2C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.
What is the InChIKey of 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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 MUTBXBYLOXXFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66O13/c1-19-23-11-26(32(48)16-33(49)60-47(3,4)5)27(12-23)34(19)38-30-15-31(40(41(30)45(54)58-18-56-6)44(53)57-17-25-10-21-7-8-22(25)9-21)39(38)36-24-13-28(29(14-24)42(50)51)37(36)35-20(2)43(52)59-46(35)55/h19-32,34-41,48H,7-18H2,1-6H3,(H,50,51).
What are the key properties of 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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 839.03 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-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 18718372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).