[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

C31H41ClINO8 — CID 102251603

IUPAC[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N2C=C(I)C(=O)C[C@@H]2c2ccc(Cl)cc2)OC[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H41ClINO8/c1-29(2,3)26(36)40-22-16-39-25(24(42-28(38)31(7,8)9)23(22)41-27(37)30(4,5)6)34-15-19(33)21(35)14-20(34)17-10-12-18(32)13-11-17/h10-13,15,20,22-25H,14,16H2,1-9H3/t20-,22-,23-,24+,25+/m1/s1
InChIKeyPZQQQUSUIMUTTO-HFDWIEFGSA-N
MW718.03 g/mol
LogP6.16
Rot. Bonds5

About [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate

[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 102251603) has the molecular formula C31H41ClINO8 and a molecular weight of 718.03 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
PubChem CID102251603
Molecular FormulaC31H41ClINO8
Molecular Weight718.03 g/mol
Exact Mass717.16
IUPAC Name[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N2C=C(I)C(=O)C[C@@H]2c2ccc(Cl)cc2)OC[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H41ClINO8/c1-29(2,3)26(36)40-22-16-39-25(24(42-28(38)31(7,8)9)23(22)41-27(37)30(4,5)6)34-15-19(33)21(35)14-20(34)17-10-12-18(32)13-11-17/h10-13,15,20,22-25H,14,16H2,1-9H3/t20-,22-,23-,24+,25+/m1/s1
InChIKeyPZQQQUSUIMUTTO-HFDWIEFGSA-N
XLogP6.16
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.03
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 102251603) is [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N2C=C(I)C(=O)C[C@@H]2c2ccc(Cl)cc2)OC[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is PZQQQUSUIMUTTO-HFDWIEFGSA-N. The full InChI is InChI=1S/C31H41ClINO8/c1-29(2,3)26(36)40-22-16-39-25(24(42-28(38)31(7,8)9)23(22)41-27(37)30(4,5)6)34-15-19(33)21(35)14-20(34)17-10-12-18(32)13-11-17/h10-13,15,20,22-25H,14,16H2,1-9H3/t20-,22-,23-,24+,25+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate?
[(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 718.03 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-6-[(2R)-2-(4-chlorophenyl)-5-iodo-4-oxo-2,3-dihydropyridin-1-yl]-4,5-bis(2,2-dimethylpropanoyloxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102251603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).