(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid

C8H8O6 — CID 27817569

IUPAC(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2O[C@@H]([C@@H]3O[C@@H]32)[C@@H]1C(=O)O
InChIInChI=1S/C8H8O6/c9-7(10)1-2(8(11)12)4-6-5(14-6)3(1)13-4/h1-6H,(H,9,10)(H,11,12)/t1-,2-,3-,4+,5+,6-/m1/s1
InChIKeyFMRCEJUVGXALMV-WZWPATEWSA-N
MW200.15 g/mol
LogP-1.06
Rot. Bonds2

About (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid

(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid (PubChem CID 27817569) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
PubChem CID27817569
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2O[C@@H]([C@@H]3O[C@@H]32)[C@@H]1C(=O)O
InChIInChI=1S/C8H8O6/c9-7(10)1-2(8(11)12)4-6-5(14-6)3(1)13-4/h1-6H,(H,9,10)(H,11,12)/t1-,2-,3-,4+,5+,6-/m1/s1
InChIKeyFMRCEJUVGXALMV-WZWPATEWSA-N
XLogP-1.06
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

exo-3,6-endo-Epoxy-4,5-epoxyhexahydrophthalic anhydride
CID 134062
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
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
(1S,2R,3S,4S,5S)-5-butoxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 172446597
Hexahydro-2,6-epoxyoxireno(f)isobenzofuran-3(1aH)-one
CID 20632532
Dimethyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 304402
Methyl 3,8-dioxatricyclo[3.2.1.0,2,4]octane-6-carboxylate
CID 13867992
dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 134863788
(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 134866930
(1S,2S,3R,6S,7R,9S)-2-hydroxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 177386819

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid?
The IUPAC name of (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid (CID 27817569) is (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid?
The canonical SMILES for (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid is O=C(O)[C@H]1[C@@H]2O[C@@H]([C@@H]3O[C@@H]32)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid?
The InChIKey is FMRCEJUVGXALMV-WZWPATEWSA-N. The full InChI is InChI=1S/C8H8O6/c9-7(10)1-2(8(11)12)4-6-5(14-6)3(1)13-4/h1-6H,(H,9,10)(H,11,12)/t1-,2-,3-,4+,5+,6-/m1/s1.
What are the key properties of (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid?
(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid is sourced from PubChem (CID 27817569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).