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

C43H62O13 — CID 18718373

IUPAC5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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)OC(C)(C)C)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/C43H62O13/c1-17-19-10-21(27(44)15-28(45)55-42(3,4)5)22(11-19)29(17)33-25-14-26(36(41(51)56-43(6,7)8)35(25)39(49)53-16-52-9)34(33)31-20-12-23(24(13-20)37(46)47)32(31)30-18(2)38(48)54-40(30)50/h17-27,29-36,44H,10-16H2,1-9H3,(H,46,47)
InChIKeyORJWAXDCCFXNII-UHFFFAOYSA-N
MW786.96 g/mol
LogP4.90
Rot. Bonds11

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

5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18718373) has the molecular formula C43H62O13 and a molecular weight of 786.96 g/mol. Its IUPAC name is 5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18718373
Molecular FormulaC43H62O13
Molecular Weight786.96 g/mol
Exact Mass786.42
IUPAC Name5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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)OC(C)(C)C)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/C43H62O13/c1-17-19-10-21(27(44)15-28(45)55-42(3,4)5)22(11-19)29(17)33-25-14-26(36(41(51)56-43(6,7)8)35(25)39(49)53-16-52-9)34(33)31-20-12-23(24(13-20)37(46)47)32(31)30-18(2)38(48)54-40(30)50/h17-27,29-36,44H,10-16H2,1-9H3,(H,46,47)
InChIKeyORJWAXDCCFXNII-UHFFFAOYSA-N
XLogP4.90
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 54.90
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-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18718373) is 5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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)OC(C)(C)C)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-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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 ORJWAXDCCFXNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O13/c1-17-19-10-21(27(44)15-28(45)55-42(3,4)5)22(11-19)29(17)33-25-14-26(36(41(51)56-43(6,7)8)35(25)39(49)53-16-52-9)34(33)31-20-12-23(24(13-20)37(46)47)32(31)30-18(2)38(48)54-40(30)50/h17-27,29-36,44H,10-16H2,1-9H3,(H,46,47).
What are the key properties of 5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid?
5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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 786.96 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-(methoxymethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-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 18718373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).