9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate

C22H27NO7 — CID 102186173

IUPAC9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3cccc(OC)c23)C[C@H]1C(=O)OC
InChIInChI=1S/C22H27NO7/c1-22(2,3)30-21(26)23-15-8-7-9-17(27-4)18(15)14-10-12(19(24)28-5)13(11-16(14)23)20(25)29-6/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyQXOCWFZDDJEHPN-CHWSQXEVSA-N
MW417.46 g/mol
LogP3.11
Rot. Bonds3

About 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate

9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate (PubChem CID 102186173) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
PubChem CID102186173
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3cccc(OC)c23)C[C@H]1C(=O)OC
InChIInChI=1S/C22H27NO7/c1-22(2,3)30-21(26)23-15-8-7-9-17(27-4)18(15)14-10-12(19(24)28-5)13(11-16(14)23)20(25)29-6/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyQXOCWFZDDJEHPN-CHWSQXEVSA-N
XLogP3.11
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate?
The IUPAC name of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate (CID 102186173) is 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate.
What is the SMILES notation for 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate?
The canonical SMILES for 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate is COC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3cccc(OC)c23)C[C@H]1C(=O)OC.
What is the InChIKey of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate?
The InChIKey is QXOCWFZDDJEHPN-CHWSQXEVSA-N. The full InChI is InChI=1S/C22H27NO7/c1-22(2,3)30-21(26)23-15-8-7-9-17(27-4)18(15)14-10-12(19(24)28-5)13(11-16(14)23)20(25)29-6/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate?
9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate is sourced from PubChem (CID 102186173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).