[(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

About [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1044101) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name	[(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID	1044101
Molecular Formula	C28H29NO6S
Molecular Weight	507.61 g/mol
Exact Mass	507.17
IUPAC Name	[(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILES	CC(=O)Oc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1
InChI	InChI=1S/C28H29NO6S/c1-16-25(28(32)34-15-21-5-3-11-33-21)26(18-7-9-20(10-8-18)35-17(2)30)27-22(29-16)13-19(14-23(27)31)24-6-4-12-36-24/h4,6-10,12,19,21,26,29H,3,5,11,13-15H2,1-2H3/t19-,21+,26+/m0/s1
InChIKey	HKBLEGXWTKSSFK-JDRJUVJTSA-N
XLogP	4.76
TPSA	90.93 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1044101) is [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC(=O)Oc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1.

What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is HKBLEGXWTKSSFK-JDRJUVJTSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-16-25(28(32)34-15-21-5-3-11-33-21)26(18-7-9-20(10-8-18)35-17(2)30)27-22(29-16)13-19(14-23(27)31)24-6-4-12-36-24/h4,6-10,12,19,21,26,29H,3,5,11,13-15H2,1-2H3/t19-,21+,26+/m0/s1.

What are the key properties of [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-oxolan-2-yl]methyl (4S,7S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1044101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).