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

C19H24O4 — CID 10958056

IUPACethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(=O)C(O)=C1CC=C(C)[C@@H]2CC=C(C)C
InChIInChI=1S/C19H24O4/c1-5-23-18(22)19-11-10-16(20)17(21)15(19)9-7-13(4)14(19)8-6-12(2)3/h6-7,10-11,14,21H,5,8-9H2,1-4H3/t14-,19+/m0/s1
InChIKeyOQKRPDWOBKTPGA-IFXJQAMLSA-N
MW316.40 g/mol
LogP3.81
Rot. Bonds4

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

ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 10958056) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID10958056
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCOC(=O)[C@@]12C=CC(=O)C(O)=C1CC=C(C)[C@@H]2CC=C(C)C
InChIInChI=1S/C19H24O4/c1-5-23-18(22)19-11-10-16(20)17(21)15(19)9-7-13(4)14(19)8-6-12(2)3/h6-7,10-11,14,21H,5,8-9H2,1-4H3/t14-,19+/m0/s1
InChIKeyOQKRPDWOBKTPGA-IFXJQAMLSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 10958056) is ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is CCOC(=O)[C@@]12C=CC(=O)C(O)=C1CC=C(C)[C@@H]2CC=C(C)C.
What is the InChIKey of ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is OQKRPDWOBKTPGA-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-23-18(22)19-11-10-16(20)17(21)15(19)9-7-13(4)14(19)8-6-12(2)3/h6-7,10-11,14,21H,5,8-9H2,1-4H3/t14-,19+/m0/s1.
What are the key properties of ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 10958056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).