(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C8H8O6 — CID 177386819

IUPAC(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2O[C@H]3[C@H](OC(=O)[C@H]31)[C@H]2O
InChIInChI=1S/C8H8O6/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6,9H,(H,10,11)/t1-,2-,3-,4-,5+,6+/m0/s1
InChIKeyYNHNVIOLMNGKQM-LKPKBOIGSA-N
MW200.15 g/mol
LogP-1.63
Rot. Bonds1

About (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 177386819) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID177386819
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2O[C@H]3[C@H](OC(=O)[C@H]31)[C@H]2O
InChIInChI=1S/C8H8O6/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6,9H,(H,10,11)/t1-,2-,3-,4-,5+,6+/m0/s1
InChIKeyYNHNVIOLMNGKQM-LKPKBOIGSA-N
XLogP-1.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-Bromo-5-oxohexahydro-2,6-methanofuro[3,2-b]furan-7-carboxylic acid
CID 221495
3-Hydroxytetrahydro-2,6-methanofuro(3,2-b)furan-5(2H)-one
CID 273154
4,7-Epoxy-1,3-benzodioxole-5,6-dicarboxylic acid, hexahydro-, (3a-alpha,4-beta,5-beta,6-beta,7-beta,7a-alpha)-
CID 176107
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 5,6-dihydroxy-, (1-alpha,2-alpha,3-alpha,4-alpha,5-alpha,6-alpha)-
CID 176116
3,8-Dioxatricyclo(3.2.1.0(sup 2,4))octane-6,7-dicarboxylic acid, (1-alpha,2-beta,4-beta,5-alpha,6-alpha,7-alpha)-
CID 3037307
(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
(5-Oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-fluoroacetate
CID 57611511
3,3-Difluorobutan-2-yl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58100667
(4-Bromo-3,3,4,4-tetrafluorobutyl) 2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58463108
1,1,2,2-Tetrafluoro-4-(2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybutane-1-sulfinate
CID 58463109
2,2,2-Trifluoroethyl 2-(2-methylbutanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89594346
2-Fluoroethyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90265048

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 177386819) is (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C(O)[C@@H]1[C@@H]2O[C@H]3[C@H](OC(=O)[C@H]31)[C@H]2O.
What is the InChIKey of (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is YNHNVIOLMNGKQM-LKPKBOIGSA-N. The full InChI is InChI=1S/C8H8O6/c9-3-4-1(7(10)11)2-5(13-4)6(3)14-8(2)12/h1-6,9H,(H,10,11)/t1-,2-,3-,4-,5+,6+/m0/s1.
What are the key properties of (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 177386819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).