methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate

C23H29NO7S — CID 58333347

IUPACmethyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
SMILESCOC(=O)[C@]12CC(OC(C)=O)C(=O)C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C23H29NO7S/c1-15(25)31-20-13-23(21(27)30-5)14-24(11-10-17(23)12-19(20)26)32(28,29)18-8-6-16(7-9-18)22(2,3)4/h6-9,12,20H,10-11,13-14H2,1-5H3/t20?,23-/m0/s1
InChIKeyIBUDZYICEQAIBZ-AKRCKQFNSA-N
MW463.55 g/mol
LogP2.37
Rot. Bonds4

About methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate

methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate (PubChem CID 58333347) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namemethyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
PubChem CID58333347
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Namemethyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate
SMILESCOC(=O)[C@]12CC(OC(C)=O)C(=O)C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C23H29NO7S/c1-15(25)31-20-13-23(21(27)30-5)14-24(11-10-17(23)12-19(20)26)32(28,29)18-8-6-16(7-9-18)22(2,3)4/h6-9,12,20H,10-11,13-14H2,1-5H3/t20?,23-/m0/s1
InChIKeyIBUDZYICEQAIBZ-AKRCKQFNSA-N
XLogP2.37
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The IUPAC name of methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate (CID 58333347) is methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate.
What is the SMILES notation for methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The canonical SMILES for methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate is COC(=O)[C@]12CC(OC(C)=O)C(=O)C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
The InChIKey is IBUDZYICEQAIBZ-AKRCKQFNSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-15(25)31-20-13-23(21(27)30-5)14-24(11-10-17(23)12-19(20)26)32(28,29)18-8-6-16(7-9-18)22(2,3)4/h6-9,12,20H,10-11,13-14H2,1-5H3/t20?,23-/m0/s1.
What are the key properties of methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate?
methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8aR)-7-acetyloxy-2-(4-tert-butylphenyl)sulfonyl-6-oxo-3,4,7,8-tetrahydro-1H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 58333347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).