ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate

C13H18O4 — CID 11402162

IUPACethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
SMILESC=C1C[C@@]2(C(=O)OCC)CCCC[C@@H]2OC1=O
InChIInChI=1S/C13H18O4/c1-3-16-12(15)13-7-5-4-6-10(13)17-11(14)9(2)8-13/h10H,2-8H2,1H3/t10-,13-/m0/s1
InChIKeyCRKLDQBHXQTENP-GWCFXTLKSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds2

About ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate

ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate (PubChem CID 11402162) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
PubChem CID11402162
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
SMILESC=C1C[C@@]2(C(=O)OCC)CCCC[C@@H]2OC1=O
InChIInChI=1S/C13H18O4/c1-3-16-12(15)13-7-5-4-6-10(13)17-11(14)9(2)8-13/h10H,2-8H2,1H3/t10-,13-/m0/s1
InChIKeyCRKLDQBHXQTENP-GWCFXTLKSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate?
The IUPAC name of ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate (CID 11402162) is ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate?
The canonical SMILES for ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate is C=C1C[C@@]2(C(=O)OCC)CCCC[C@@H]2OC1=O.
What is the InChIKey of ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate?
The InChIKey is CRKLDQBHXQTENP-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-12(15)13-7-5-4-6-10(13)17-11(14)9(2)8-13/h10H,2-8H2,1H3/t10-,13-/m0/s1.
What are the key properties of ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate?
ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aS)-3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate is sourced from PubChem (CID 11402162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).