5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

C39H52O13 — CID 18719539

IUPAC5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C(C)C2C2C3CC(CC3C(=O)OCCO)C2C2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)OC4CCCCO4)C2C3)C1C(=O)O
InChIInChI=1S/C39H52O13/c1-15-17-10-20(23(11-17)36(44)51-25-6-4-5-8-49-25)26(15)32-33(39(47)52-38(32)46)28-18-12-21(22(13-18)35(43)50-9-7-40)29(28)27-16(2)19-14-24(27)31(37(45)48-3)30(19)34(41)42/h15-33,40H,4-14H2,1-3H3,(H,41,42)
InChIKeyBPLQAJUTLLYNMI-UHFFFAOYSA-N
MW728.83 g/mol
LogP3.10
Rot. Bonds10

About 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid

5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18719539) has the molecular formula C39H52O13 and a molecular weight of 728.83 g/mol. Its IUPAC name is 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18719539
Molecular FormulaC39H52O13
Molecular Weight728.83 g/mol
Exact Mass728.34
IUPAC Name5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)C1C2CC(C(C)C2C2C3CC(CC3C(=O)OCCO)C2C2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)OC4CCCCO4)C2C3)C1C(=O)O
InChIInChI=1S/C39H52O13/c1-15-17-10-20(23(11-17)36(44)51-25-6-4-5-8-49-25)26(15)32-33(39(47)52-38(32)46)28-18-12-21(22(13-18)35(43)50-9-7-40)29(28)27-16(2)19-14-24(27)31(37(45)48-3)30(19)34(41)42/h15-33,40H,4-14H2,1-3H3,(H,41,42)
InChIKeyBPLQAJUTLLYNMI-UHFFFAOYSA-N
XLogP3.10
TPSA189.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 53.10
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'}

Analyze 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[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-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 18719539) is 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)C1C2CC(C(C)C2C2C3CC(CC3C(=O)OCCO)C2C2C(=O)OC(=O)C2C2C(C)C3CC(C(=O)OC4CCCCO4)C2C3)C1C(=O)O.
What is the InChIKey of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BPLQAJUTLLYNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O13/c1-15-17-10-20(23(11-17)36(44)51-25-6-4-5-8-49-25)26(15)32-33(39(47)52-38(32)46)28-18-12-21(22(13-18)35(43)50-9-7-40)29(28)27-16(2)19-14-24(27)31(37(45)48-3)30(19)34(41)42/h15-33,40H,4-14H2,1-3H3,(H,41,42).
What are the key properties of 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 728.83 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-(oxan-2-yloxycarbonyl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-3-methoxycarbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18719539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).