(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid

C9H10O5 — CID 155003146

IUPAC(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
SMILESO=C(O)C12C[C@@H]3CC1C(OC2=O)C3O
InChIInChI=1S/C9H10O5/c10-5-3-1-4-6(5)14-8(13)9(4,2-3)7(11)12/h3-6,10H,1-2H2,(H,11,12)/t3-,4?,5?,6?,9?/m0/s1
InChIKeyLZGWBNWSMNMDTI-HYRWUIOZSA-N
MW198.17 g/mol
LogP-0.62
Rot. Bonds1

About (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid

(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid (PubChem CID 155003146) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
PubChem CID155003146
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid
SMILESO=C(O)C12C[C@@H]3CC1C(OC2=O)C3O
InChIInChI=1S/C9H10O5/c10-5-3-1-4-6(5)14-8(13)9(4,2-3)7(11)12/h3-6,10H,1-2H2,(H,11,12)/t3-,4?,5?,6?,9?/m0/s1
InChIKeyLZGWBNWSMNMDTI-HYRWUIOZSA-N
XLogP-0.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?
The IUPAC name of (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid (CID 155003146) is (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid.
What is the SMILES notation for (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?
The canonical SMILES for (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid is O=C(O)C12C[C@@H]3CC1C(OC2=O)C3O.
What is the InChIKey of (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?
The InChIKey is LZGWBNWSMNMDTI-HYRWUIOZSA-N. The full InChI is InChI=1S/C9H10O5/c10-5-3-1-4-6(5)14-8(13)9(4,2-3)7(11)12/h3-6,10H,1-2H2,(H,11,12)/t3-,4?,5?,6?,9?/m0/s1.
What are the key properties of (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid?
(1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylic acid is sourced from PubChem (CID 155003146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).