ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C18H22O6 — CID 10871347

IUPACethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCOC(=O)C[C@H]1C(C)=CCC2=C(O)C(=O)C=C[C@]21C(=O)OCC
InChIInChI=1S/C18H22O6/c1-4-23-15(20)10-13-11(3)6-7-12-16(21)14(19)8-9-18(12,13)17(22)24-5-2/h6,8-9,13,21H,4-5,7,10H2,1-3H3/t13-,18-/m0/s1
InChIKeyJKZVYSGCRAOANQ-UGSOOPFHSA-N
MW334.37 g/mol
LogP2.41
Rot. Bonds5

About ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 10871347) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID10871347
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCOC(=O)C[C@H]1C(C)=CCC2=C(O)C(=O)C=C[C@]21C(=O)OCC
InChIInChI=1S/C18H22O6/c1-4-23-15(20)10-13-11(3)6-7-12-16(21)14(19)8-9-18(12,13)17(22)24-5-2/h6,8-9,13,21H,4-5,7,10H2,1-3H3/t13-,18-/m0/s1
InChIKeyJKZVYSGCRAOANQ-UGSOOPFHSA-N
XLogP2.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 10871347) is ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is CCOC(=O)C[C@H]1C(C)=CCC2=C(O)C(=O)C=C[C@]21C(=O)OCC.
What is the InChIKey of ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is JKZVYSGCRAOANQ-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H22O6/c1-4-23-15(20)10-13-11(3)6-7-12-16(21)14(19)8-9-18(12,13)17(22)24-5-2/h6,8-9,13,21H,4-5,7,10H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 10871347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).