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

C10H12O6 — CID 90679334

IUPACdimethyl (1R,2S,4R,5R,6R,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+/m1/s1
InChIKeyKOPDADYGHFEUNL-YUUUMICKSA-N
MW228.20 g/mol
LogP-0.89
Rot. Bonds2

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

dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (PubChem CID 90679334) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
PubChem CID90679334
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namedimethyl (1R,2S,4R,5R,6R,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+/m1/s1
InChIKeyKOPDADYGHFEUNL-YUUUMICKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate (CID 90679334) is dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,4R,5R,6R,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 (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
The InChIKey is KOPDADYGHFEUNL-YUUUMICKSA-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+/m1/s1.
What are the key properties of dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate?
dimethyl (1R,2S,4R,5R,6R,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 (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate is sourced from PubChem (CID 90679334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).