methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate

C11H14O4 — CID 73180678

IUPACmethyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate
SMILESCOC(=O)C1=COC2CCCCC2C1=O
InChIInChI=1S/C11H14O4/c1-14-11(13)8-6-15-9-5-3-2-4-7(9)10(8)12/h6-7,9H,2-5H2,1H3
InChIKeyBFEJLKYHOSYVST-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds1

About methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate

methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate (PubChem CID 73180678) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate
PubChem CID73180678
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate
SMILESCOC(=O)C1=COC2CCCCC2C1=O
InChIInChI=1S/C11H14O4/c1-14-11(13)8-6-15-9-5-3-2-4-7(9)10(8)12/h6-7,9H,2-5H2,1H3
InChIKeyBFEJLKYHOSYVST-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate?
The IUPAC name of methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate (CID 73180678) is methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate?
The canonical SMILES for methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate is COC(=O)C1=COC2CCCCC2C1=O.
What is the InChIKey of methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate?
The InChIKey is BFEJLKYHOSYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-11(13)8-6-15-9-5-3-2-4-7(9)10(8)12/h6-7,9H,2-5H2,1H3.
What are the key properties of methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate?
methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4a,5,6,7,8,8a-hexahydrochromene-3-carboxylate is sourced from PubChem (CID 73180678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).