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

C9H10O6 — CID 134866930

IUPAC(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@@H]([C@H]3O[C@H]32)[C@@H]1C(=O)O
InChIInChI=1S/C9H10O6/c1-13-9(12)3-2(8(10)11)4-6-7(15-6)5(3)14-4/h2-7H,1H3,(H,10,11)/t2-,3+,4-,5+,6-,7+/m1/s1
InChIKeyZZPVZAOMBVNSJG-BIWMIDHDSA-N
MW214.17 g/mol
LogP-0.98
Rot. Bonds2

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

(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid (PubChem CID 134866930) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
PubChem CID134866930
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@@H]([C@H]3O[C@H]32)[C@@H]1C(=O)O
InChIInChI=1S/C9H10O6/c1-13-9(12)3-2(8(10)11)4-6-7(15-6)5(3)14-4/h2-7H,1H3,(H,10,11)/t2-,3+,4-,5+,6-,7+/m1/s1
InChIKeyZZPVZAOMBVNSJG-BIWMIDHDSA-N
XLogP-0.98
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid with MolForge

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Related Compounds

exo-3,6-endo-Epoxy-4,5-epoxyhexahydrophthalic anhydride
CID 134062
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
(Rac)-dimethyl 2,3,5,6-tetrahydroxy-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 129884383
dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 134863788
2,2,2-trifluoroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 102523158
2,2,2-trifluoroethyl (1S,2R,4S,5R,6S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 102523159

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The IUPAC name of (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid (CID 134866930) is (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The canonical SMILES for (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid is COC(=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,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
The InChIKey is ZZPVZAOMBVNSJG-BIWMIDHDSA-N. The full InChI is InChI=1S/C9H10O6/c1-13-9(12)3-2(8(10)11)4-6-7(15-6)5(3)14-4/h2-7H,1H3,(H,10,11)/t2-,3+,4-,5+,6-,7+/m1/s1.
What are the key properties of (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid?
(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid has a molecular weight of 214.17 g/mol, XLogP of -0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid is sourced from PubChem (CID 134866930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).