[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C25H31NO5 — CID 6982031

IUPAC[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)cc1
InChIInChI=1S/C25H31NO5/c1-15-21(24(28)31-14-18-6-5-11-30-18)22(16-7-9-17(29-4)10-8-16)23-19(26-15)12-25(2,3)13-20(23)27/h7-10,18,22-23H,5-6,11-14H2,1-4H3/t18-,22-,23-/m1/s1
InChIKeyBEYPMAMNNWGCJX-SXSPYAJSSA-N
MW425.53 g/mol
LogP4.23
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6982031) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6982031
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)cc1
InChIInChI=1S/C25H31NO5/c1-15-21(24(28)31-14-18-6-5-11-30-18)22(16-7-9-17(29-4)10-8-16)23-19(26-15)12-25(2,3)13-20(23)27/h7-10,18,22-23H,5-6,11-14H2,1-4H3/t18-,22-,23-/m1/s1
InChIKeyBEYPMAMNNWGCJX-SXSPYAJSSA-N
XLogP4.23
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6960297
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
2-phenoxyethyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089776
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026
2-ethylsulfanylethyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7103532
propan-2-yl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6961422
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4752140
benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 91121046
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 6982031) is [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)cc1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is BEYPMAMNNWGCJX-SXSPYAJSSA-N. The full InChI is InChI=1S/C25H31NO5/c1-15-21(24(28)31-14-18-6-5-11-30-18)22(16-7-9-17(29-4)10-8-16)23-19(26-15)12-25(2,3)13-20(23)27/h7-10,18,22-23H,5-6,11-14H2,1-4H3/t18-,22-,23-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
[(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl (4R,4aR)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6982031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).