5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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

C54H76O13 — CID 18718375

IUPAC5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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(C(C(=O)OCOCC3CC4CCC3C4)C2C(=O)OCC2CC3CCC2C3)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C54H76O13/c1-23-29-14-33(39(55)19-40(56)67-54(3,4)5)34(15-29)41(23)45-37-18-38(46(45)43-30-16-35(36(17-30)49(57)58)44(43)42-24(2)50(59)66-53(42)62)47(51(60)64-21-32-13-26-7-9-28(32)11-26)48(37)52(61)65-22-63-20-31-12-25-6-8-27(31)10-25/h23-39,41-48,55H,6-22H2,1-5H3,(H,57,58)
InChIKeyBXOZFZJWXWEWDR-UHFFFAOYSA-N
MW933.19 g/mol
LogP7.34
Rot. Bonds15

About 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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 18718375) has the molecular formula C54H76O13 and a molecular weight of 933.19 g/mol. Its IUPAC name is 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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 CID18718375
Molecular FormulaC54H76O13
Molecular Weight933.19 g/mol
Exact Mass932.53
IUPAC Name5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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(C(C(=O)OCOCC3CC4CCC3C4)C2C(=O)OCC2CC3CCC2C3)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2
InChIInChI=1S/C54H76O13/c1-23-29-14-33(39(55)19-40(56)67-54(3,4)5)34(15-29)41(23)45-37-18-38(46(45)43-30-16-35(36(17-30)49(57)58)44(43)42-24(2)50(59)66-53(42)62)47(51(60)64-21-32-13-26-7-9-28(32)11-26)48(37)52(61)65-22-63-20-31-12-25-6-8-27(31)10-25/h23-39,41-48,55H,6-22H2,1-5H3,(H,57,58)
InChIKeyBXOZFZJWXWEWDR-UHFFFAOYSA-N
XLogP7.34
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.19
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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 18718375) is 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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(C(C(=O)OCOCC3CC4CCC3C4)C2C(=O)OCC2CC3CCC2C3)C1C1C(C)C2CC(C(O)CC(=O)OC(C)(C)C)C1C2.
What is the InChIKey of 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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 BXOZFZJWXWEWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O13/c1-23-29-14-33(39(55)19-40(56)67-54(3,4)5)34(15-29)41(23)45-37-18-38(46(45)43-30-16-35(36(17-30)49(57)58)44(43)42-24(2)50(59)66-53(42)62)47(51(60)64-21-32-13-26-7-9-28(32)11-26)48(37)52(61)65-22-63-20-31-12-25-6-8-27(31)10-25/h23-39,41-48,55H,6-22H2,1-5H3,(H,57,58).
What are the key properties of 5-[6-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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 933.19 g/mol, XLogP of 7.34, 15 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)-5-(2-bicyclo[2.2.1]heptanylmethoxymethoxycarbonyl)-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 18718375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).