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

C10H12O6 — CID 134863788

IUPACdimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@H]([C@H]3O[C@H]32)[C@H]1C(=O)OC
InChIInChI=1S/C10H12O6/c1-13-9(11)3-4(10(12)14-2)6-8-7(16-8)5(3)15-6/h3-8H,1-2H3/t3-,4-,5-,6-,7-,8+/m0/s1
InChIKeyKOPDADYGHFEUNL-KVHXAGQOSA-N
MW228.20 g/mol
LogP-0.89
Rot. Bonds2

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

dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (PubChem CID 134863788) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
PubChem CID134863788
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@H]([C@H]3O[C@H]32)[C@H]1C(=O)OC
InChIInChI=1S/C10H12O6/c1-13-9(11)3-4(10(12)14-2)6-8-7(16-8)5(3)15-6/h3-8H,1-2H3/t3-,4-,5-,6-,7-,8+/m0/s1
InChIKeyKOPDADYGHFEUNL-KVHXAGQOSA-N
XLogP-0.89
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate 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
(1S,2S,4R,5R,6R,7S)-7-methoxycarbonyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 134866930
Spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one
CID 134964617
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 dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (CID 134863788) is dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is COC(=O)[C@@H]1[C@@H]2O[C@H]([C@H]3O[C@H]32)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The InChIKey is KOPDADYGHFEUNL-KVHXAGQOSA-N. The full InChI is InChI=1S/C10H12O6/c1-13-9(11)3-4(10(12)14-2)6-8-7(16-8)5(3)15-6/h3-8H,1-2H3/t3-,4-,5-,6-,7-,8+/m0/s1.
What are the key properties of dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is sourced from PubChem (CID 134863788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).