1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate

C27H37NO8 — CID 102325407

IUPAC1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate
SMILESCOCO[C@H]1CC2=C(C[C@H](C(=O)OC)[C@@H](C(=O)OC)C2)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H37NO8/c1-27(2,3)36-26(31)28-21-15-20(25(30)34-6)19(24(29)33-5)13-18(21)14-23(35-16-32-4)22(28)12-17-10-8-7-9-11-17/h7-11,19-20,22-23H,12-16H2,1-6H3/t19-,20-,22-,23-/m0/s1
InChIKeyLQNZGQZBYSHHOY-SQOUVECCSA-N
MW503.59 g/mol
LogP3.85
Rot. Bonds7

About 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate

1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate (PubChem CID 102325407) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate
PubChem CID102325407
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Name1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate
SMILESCOCO[C@H]1CC2=C(C[C@H](C(=O)OC)[C@@H](C(=O)OC)C2)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H37NO8/c1-27(2,3)36-26(31)28-21-15-20(25(30)34-6)19(24(29)33-5)13-18(21)14-23(35-16-32-4)22(28)12-17-10-8-7-9-11-17/h7-11,19-20,22-23H,12-16H2,1-6H3/t19-,20-,22-,23-/m0/s1
InChIKeyLQNZGQZBYSHHOY-SQOUVECCSA-N
XLogP3.85
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate (CID 102325407) is 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate is COCO[C@H]1CC2=C(C[C@H](C(=O)OC)[C@@H](C(=O)OC)C2)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate?
The InChIKey is LQNZGQZBYSHHOY-SQOUVECCSA-N. The full InChI is InChI=1S/C27H37NO8/c1-27(2,3)36-26(31)28-21-15-20(25(30)34-6)19(24(29)33-5)13-18(21)14-23(35-16-32-4)22(28)12-17-10-8-7-9-11-17/h7-11,19-20,22-23H,12-16H2,1-6H3/t19-,20-,22-,23-/m0/s1.
What are the key properties of 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate?
1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate has a molecular weight of 503.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O,7-O-dimethyl (2S,3S,6S,7S)-2-benzyl-3-(methoxymethoxy)-3,4,5,6,7,8-hexahydro-2H-quinoline-1,6,7-tricarboxylate is sourced from PubChem (CID 102325407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).