methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate

C9H10O4 — CID 10583569

IUPACmethyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate
SMILESCOC(=O)C1=CCC2OC2C2OC12
InChIInChI=1S/C9H10O4/c1-11-9(10)4-2-3-5-7(12-5)8-6(4)13-8/h2,5-8H,3H2,1H3
InChIKeySWLIMINIBGBBEC-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.02
Rot. Bonds1

About methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate

methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate (PubChem CID 10583569) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate
PubChem CID10583569
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate
SMILESCOC(=O)C1=CCC2OC2C2OC12
InChIInChI=1S/C9H10O4/c1-11-9(10)4-2-3-5-7(12-5)8-6(4)13-8/h2,5-8H,3H2,1H3
InChIKeySWLIMINIBGBBEC-UHFFFAOYSA-N
XLogP0.02
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 59131293
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 20651772
methyl (6R)-3,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 130281891
methyl (4S,6S)-6-hydroxy-4-iodocyclohexene-1-carboxylate
CID 118018354
[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methoxycarbonylcyclopent-2-en-1-yl]-dimethylsulfanium
CID 23256427
methyl (1R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 21119860
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl 5-benzoyloxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 23379220
dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
CID 10583568
dimethyl (1S,2R,3R,6S,7R,8S)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-4,5-dicarboxylate
CID 98504107
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178

Frequently Asked Questions

What is the IUPAC name of methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate?
The IUPAC name of methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate (CID 10583569) is methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate.
What is the SMILES notation for methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate?
The canonical SMILES for methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate is COC(=O)C1=CCC2OC2C2OC12.
What is the InChIKey of methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate?
The InChIKey is SWLIMINIBGBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-11-9(10)4-2-3-5-7(12-5)8-6(4)13-8/h2,5-8H,3H2,1H3.
What are the key properties of methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate?
methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,9-dioxatricyclo[6.1.0.02,4]non-5-ene-5-carboxylate is sourced from PubChem (CID 10583569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).