[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H29NO6 — CID 1037136

IUPAC[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H29NO6/c1-14-21(24(28)30-12-16-5-4-8-29-16)22(15-6-7-19-20(9-15)32-13-31-19)23-17(26-14)10-25(2,3)11-18(23)27/h6-7,9,16,22,26H,4-5,8,10-13H2,1-3H3/t16-,22+/m1/s1
InChIKeyJOZQMIYURFCWEQ-ZHRRBRCNSA-N
MW439.51 g/mol
LogP3.74
Rot. Bonds4

About [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1037136) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1037136
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H29NO6/c1-14-21(24(28)30-12-16-5-4-8-29-16)22(15-6-7-19-20(9-15)32-13-31-19)23-17(26-14)10-25(2,3)11-18(23)27/h6-7,9,16,22,26H,4-5,8,10-13H2,1-3H3/t16-,22+/m1/s1
InChIKeyJOZQMIYURFCWEQ-ZHRRBRCNSA-N
XLogP3.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1037354
oxolan-2-ylmethyl 2,7,7-trimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3128808
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1361169
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-propan-2-yloxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2966330
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367549
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084651
butyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989872
pentyl (4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989876
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367622
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123445
[(2S)-oxolan-2-yl]methyl (4S)-4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1158277
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1113307

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1037136) is [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JOZQMIYURFCWEQ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H29NO6/c1-14-21(24(28)30-12-16-5-4-8-29-16)22(15-6-7-19-20(9-15)32-13-31-19)23-17(26-14)10-25(2,3)11-18(23)27/h6-7,9,16,22,26H,4-5,8,10-13H2,1-3H3/t16-,22+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
[(2R)-oxolan-2-yl]methyl (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.74, 4 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 (4R)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1037136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).