(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid

C13H16O7 — CID 11969846

IUPAC(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
SMILESO=C(O)CCC12CC[C@]3(O)OC(=O)[C@H](C[C@@H]1C(=O)O)C23
InChIInChI=1S/C13H16O7/c14-8(15)1-2-12-3-4-13(19)9(12)6(11(18)20-13)5-7(12)10(16)17/h6-7,9,19H,1-5H2,(H,14,15)(H,16,17)/t6-,7-,9?,12?,13+/m1/s1
InChIKeyQHKLXVUSJABHLU-FRBJUDILSA-N
MW284.26 g/mol
LogP0.21
Rot. Bonds4

About (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid

(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid (PubChem CID 11969846) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
PubChem CID11969846
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
SMILESO=C(O)CCC12CC[C@]3(O)OC(=O)[C@H](C[C@@H]1C(=O)O)C23
InChIInChI=1S/C13H16O7/c14-8(15)1-2-12-3-4-13(19)9(12)6(11(18)20-13)5-7(12)10(16)17/h6-7,9,19H,1-5H2,(H,14,15)(H,16,17)/t6-,7-,9?,12?,13+/m1/s1
InChIKeyQHKLXVUSJABHLU-FRBJUDILSA-N
XLogP0.21
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
The IUPAC name of (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid (CID 11969846) is (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid.
What is the SMILES notation for (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
The canonical SMILES for (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid is O=C(O)CCC12CC[C@]3(O)OC(=O)[C@H](C[C@@H]1C(=O)O)C23.
What is the InChIKey of (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
The InChIKey is QHKLXVUSJABHLU-FRBJUDILSA-N. The full InChI is InChI=1S/C13H16O7/c14-8(15)1-2-12-3-4-13(19)9(12)6(11(18)20-13)5-7(12)10(16)17/h6-7,9,19H,1-5H2,(H,14,15)(H,16,17)/t6-,7-,9?,12?,13+/m1/s1.
What are the key properties of (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
(1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-7-(2-carboxyethyl)-1-hydroxy-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid is sourced from PubChem (CID 11969846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).