methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate

C11H12O4 — CID 11160076

IUPACmethyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate
SMILESCOC(=O)[C@H]1CCC=C2C=CC(=O)O[C@H]21
InChIInChI=1S/C11H12O4/c1-14-11(13)8-4-2-3-7-5-6-9(12)15-10(7)8/h3,5-6,8,10H,2,4H2,1H3/t8-,10+/m0/s1
InChIKeyIKYBQYPKMINUNW-WCBMZHEXSA-N
MW208.21 g/mol
LogP0.98
Rot. Bonds1

About methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate

methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate (PubChem CID 11160076) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate
PubChem CID11160076
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Namemethyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate
SMILESCOC(=O)[C@H]1CCC=C2C=CC(=O)O[C@H]21
InChIInChI=1S/C11H12O4/c1-14-11(13)8-4-2-3-7-5-6-9(12)15-10(7)8/h3,5-6,8,10H,2,4H2,1H3/t8-,10+/m0/s1
InChIKeyIKYBQYPKMINUNW-WCBMZHEXSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate?
The IUPAC name of methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate (CID 11160076) is methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate.
What is the SMILES notation for methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate?
The canonical SMILES for methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate is COC(=O)[C@H]1CCC=C2C=CC(=O)O[C@H]21.
What is the InChIKey of methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate?
The InChIKey is IKYBQYPKMINUNW-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-11(13)8-4-2-3-7-5-6-9(12)15-10(7)8/h3,5-6,8,10H,2,4H2,1H3/t8-,10+/m0/s1.
What are the key properties of methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate?
methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,8aS)-2-oxo-6,7,8,8a-tetrahydrochromene-8-carboxylate is sourced from PubChem (CID 11160076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).