2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid

C36H52O11 — CID 54544055

IUPAC2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid
SMILESCOC(=O)C1CC2CC1C(C1C(CC(C)(C)C(=O)O)C3CC(C(=O)O)C1C3)C2C(C(=O)O)C(C(=O)O)C1C(C)C2CC(C(C)O)C1C2
InChIInChI=1S/C36H52O11/c1-13-15-6-18(14(2)37)19(7-15)25(13)29(32(40)41)30(33(42)43)26-17-10-21(23(11-17)34(44)47-5)28(26)27-20-8-16(9-22(20)31(38)39)24(27)12-36(3,4)35(45)46/h13-30,37H,6-12H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)(H,45,46)
InChIKeyZFHNRUJHWIDVSW-UHFFFAOYSA-N
MW660.80 g/mol
LogP4.21
Rot. Bonds12

About 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid

2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid (PubChem CID 54544055) has the molecular formula C36H52O11 and a molecular weight of 660.80 g/mol. Its IUPAC name is 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid
PubChem CID54544055
Molecular FormulaC36H52O11
Molecular Weight660.80 g/mol
Exact Mass660.35
IUPAC Name2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid
SMILESCOC(=O)C1CC2CC1C(C1C(CC(C)(C)C(=O)O)C3CC(C(=O)O)C1C3)C2C(C(=O)O)C(C(=O)O)C1C(C)C2CC(C(C)O)C1C2
InChIInChI=1S/C36H52O11/c1-13-15-6-18(14(2)37)19(7-15)25(13)29(32(40)41)30(33(42)43)26-17-10-21(23(11-17)34(44)47-5)28(26)27-20-8-16(9-22(20)31(38)39)24(27)12-36(3,4)35(45)46/h13-30,37H,6-12H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)(H,45,46)
InChIKeyZFHNRUJHWIDVSW-UHFFFAOYSA-N
XLogP4.21
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.80
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
The IUPAC name of 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid (CID 54544055) is 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid.
What is the SMILES notation for 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
The canonical SMILES for 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid is COC(=O)C1CC2CC1C(C1C(CC(C)(C)C(=O)O)C3CC(C(=O)O)C1C3)C2C(C(=O)O)C(C(=O)O)C1C(C)C2CC(C(C)O)C1C2.
What is the InChIKey of 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
The InChIKey is ZFHNRUJHWIDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52O11/c1-13-15-6-18(14(2)37)19(7-15)25(13)29(32(40)41)30(33(42)43)26-17-10-21(23(11-17)34(44)47-5)28(26)27-20-8-16(9-22(20)31(38)39)24(27)12-36(3,4)35(45)46/h13-30,37H,6-12H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)(H,45,46).
What are the key properties of 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid?
2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid has a molecular weight of 660.80 g/mol, XLogP of 4.21, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-carboxy-3-(2-carboxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]-5-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-3-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]butanedioic acid is sourced from PubChem (CID 54544055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).