[(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

C25H31NO6 — CID 6960232

IUPAC[(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
SMILESCOc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)cc1O
InChIInChI=1S/C25H31NO6/c1-14-21(24(29)32-13-16-6-5-9-31-16)22(15-7-8-20(30-4)18(27)10-15)23-17(26-14)11-25(2,3)12-19(23)28/h7-8,10,16,22-23,27H,5-6,9,11-13H2,1-4H3/t16-,22+,23-/m1/s1
InChIKeyYHPKMBHTKNQHRR-UZFJHSOTSA-N
MW441.52 g/mol
LogP3.94
Rot. Bonds5

About [(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

[(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 (PubChem CID 6960232) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6960232
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[(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
SMILESCOc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)cc1O
InChIInChI=1S/C25H31NO6/c1-14-21(24(29)32-13-16-6-5-9-31-16)22(15-7-8-20(30-4)18(27)10-15)23-17(26-14)11-25(2,3)12-19(23)28/h7-8,10,16,22-23,27H,5-6,9,11-13H2,1-4H3/t16-,22+,23-/m1/s1
InChIKeyYHPKMBHTKNQHRR-UZFJHSOTSA-N
XLogP3.94
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-4-(3-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6960297
methyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085940
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 (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6959964
(4R)-4-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7910097
cyclopentyl (4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7080026

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)N=C3CC(C)(C)CC(=O)[C@@H]32)cc1O.
What is the InChIKey of [(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?
The InChIKey is YHPKMBHTKNQHRR-UZFJHSOTSA-N. The full InChI is InChI=1S/C25H31NO6/c1-14-21(24(29)32-13-16-6-5-9-31-16)22(15-7-8-20(30-4)18(27)10-15)23-17(26-14)11-25(2,3)12-19(23)28/h7-8,10,16,22-23,27H,5-6,9,11-13H2,1-4H3/t16-,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6960232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).