(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid

C11H14O8 — CID 15450237

IUPAC(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@@H](C(=O)O)[C@@H]2OC(=O)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H14O8/c1-2-17-10(15)4-3-5(9(13)14)7-8(6(4)12)19-11(16)18-7/h4-8,12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7+,8-/m1/s1
InChIKeyKHTCAQSPIJPYAL-QQGCVABSSA-N
MW274.23 g/mol
LogP-0.46
Rot. Bonds3

About (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid

(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid (PubChem CID 15450237) has the molecular formula C11H14O8 and a molecular weight of 274.23 g/mol. Its IUPAC name is (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid
PubChem CID15450237
Molecular FormulaC11H14O8
Molecular Weight274.23 g/mol
Exact Mass274.07
IUPAC Name(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid
SMILESCCOC(=O)[C@@H]1C[C@@H](C(=O)O)[C@@H]2OC(=O)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H14O8/c1-2-17-10(15)4-3-5(9(13)14)7-8(6(4)12)19-11(16)18-7/h4-8,12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7+,8-/m1/s1
InChIKeyKHTCAQSPIJPYAL-QQGCVABSSA-N
XLogP-0.46
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
ethyl (3aR,4S,5R,7R,7aS)-7-carbamoyl-4-hydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 100959228
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
ethyl (2R,3R)-2-methyl-5-oxooxolane-3-carboxylate
CID 101339914
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
ethyl (3aS,5R,6R,7R,7aS)-6-hydroxy-2-oxo-7-pentan-3-yloxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-5-carboxylate
CID 11162845
ethyl 2-propanoylcyclopropane-1-carboxylate
CID 59593706
trans-ethyl (1R,2R)-2-propanoylcyclopropane-1-carboxylate
CID 67601467
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 130007839

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid (CID 15450237) is (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid is CCOC(=O)[C@@H]1C[C@@H](C(=O)O)[C@@H]2OC(=O)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is KHTCAQSPIJPYAL-QQGCVABSSA-N. The full InChI is InChI=1S/C11H14O8/c1-2-17-10(15)4-3-5(9(13)14)7-8(6(4)12)19-11(16)18-7/h4-8,12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7+,8-/m1/s1.
What are the key properties of (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid?
(3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7S,7aR)-6-ethoxycarbonyl-7-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 15450237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).