methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate

C10H10O5 — CID 100875365

IUPACmethyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H]1COC(=O)[C@H]12
InChIInChI=1S/C10H10O5/c1-13-9(12)10-3-2-6(15-10)5-4-14-8(11)7(5)10/h2-3,5-7H,4H2,1H3/t5-,6+,7-,10-/m0/s1
InChIKeyMLUUUQDIPOJVQP-XIVUIJJLSA-N
MW210.18 g/mol
LogP-0.34
Rot. Bonds1

About methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate

methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate (PubChem CID 100875365) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
PubChem CID100875365
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Namemethyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate
SMILESCOC(=O)[C@@]12C=C[C@@H](O1)[C@@H]1COC(=O)[C@H]12
InChIInChI=1S/C10H10O5/c1-13-9(12)10-3-2-6(15-10)5-4-14-8(11)7(5)10/h2-3,5-7H,4H2,1H3/t5-,6+,7-,10-/m0/s1
InChIKeyMLUUUQDIPOJVQP-XIVUIJJLSA-N
XLogP-0.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate with MolForge

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Related Compounds

(1R,2R,6R,7S)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 23259974
cyclohexyl (1R,2R,4S,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975794
dimethyl (3aS,4R,5R,7aS)-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4,5-dicarboxylate
CID 11230543
methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
CID 15432640
methyl (3aR,4S,5R,7aS)-3-oxo-5-propan-2-yl-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 11184006
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124604928
(1R,2R,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124639177
methyl (1S,5R,6S)-6-(4-fluorophenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 132506052
methyl (3aR,4S,5S,7aR)-5-[(1S)-1-hydroxyethyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 102398079
methyl (1R,6S,8R)-4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
CID 131998929
methyl 4-oxo-3,11-dioxatricyclo[6.2.1.01,6]undec-9-ene-6-carboxylate
CID 131998909
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate (CID 100875365) is methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate is COC(=O)[C@@]12C=C[C@@H](O1)[C@@H]1COC(=O)[C@H]12.
What is the InChIKey of methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate?
The InChIKey is MLUUUQDIPOJVQP-XIVUIJJLSA-N. The full InChI is InChI=1S/C10H10O5/c1-13-9(12)10-3-2-6(15-10)5-4-14-8(11)7(5)10/h2-3,5-7H,4H2,1H3/t5-,6+,7-,10-/m0/s1.
What are the key properties of methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate?
methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate has a molecular weight of 210.18 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6S,7R)-3-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-1-carboxylate is sourced from PubChem (CID 100875365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).