ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C24H29NO6 — CID 7321567

IUPACethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-7-30-23(28)20-13(2)25-16-11-24(4,5)12-17(27)22(16)21(20)15-8-9-18(31-14(3)26)19(10-15)29-6/h8-10,21-22H,7,11-12H2,1-6H3/t21-,22-/m1/s1
InChIKeyNCMDVLDNDZCRRG-FGZHOGPDSA-N
MW427.50 g/mol
LogP4.00
Rot. Bonds5

About ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7321567) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7321567
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nameethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-7-30-23(28)20-13(2)25-16-11-24(4,5)12-17(27)22(16)21(20)15-8-9-18(31-14(3)26)19(10-15)29-6/h8-10,21-22H,7,11-12H2,1-6H3/t21-,22-/m1/s1
InChIKeyNCMDVLDNDZCRRG-FGZHOGPDSA-N
XLogP4.00
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085979
[(2R)-oxolan-2-yl]methyl (4S,4aR)-4-(3-hydroxy-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6960232
(4R)-4-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7910097
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
2-ethylsulfanylethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7090201
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910106
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910093
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
prop-2-enyl (4R,4aR)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7012983

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 7321567) is ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NCMDVLDNDZCRRG-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29NO6/c1-7-30-23(28)20-13(2)25-16-11-24(4,5)12-17(27)22(16)21(20)15-8-9-18(31-14(3)26)19(10-15)29-6/h8-10,21-22H,7,11-12H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7321567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).