9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate

C22H27NO7 — CID 135017492

IUPAC9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3cc(OC)ccc23)C[C@H]1C(=O)OC
InChIInChI=1S/C22H27NO7/c1-22(2,3)30-21(26)23-17-9-12(27-4)7-8-13(17)14-10-15(19(24)28-5)16(11-18(14)23)20(25)29-6/h7-9,15-16H,10-11H2,1-6H3/t15-,16-/m1/s1
InChIKeyRSWZXPNSKQZNTG-HZPDHXFCSA-N
MW417.46 g/mol
LogP3.11
Rot. Bonds3

About 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate

9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate (PubChem CID 135017492) 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)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
PubChem CID135017492
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
SMILESCOC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3cc(OC)ccc23)C[C@H]1C(=O)OC
InChIInChI=1S/C22H27NO7/c1-22(2,3)30-21(26)23-17-9-12(27-4)7-8-13(17)14-10-15(19(24)28-5)16(11-18(14)23)20(25)29-6/h7-9,15-16H,10-11H2,1-6H3/t15-,16-/m1/s1
InChIKeyRSWZXPNSKQZNTG-HZPDHXFCSA-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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Related Compounds

9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-5-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate
CID 102186173
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7-methoxy-N,9-dimethyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 84631533
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-methyl 4-[(7-methoxy-2-oxo-1H-quinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 66929073
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CID 7163303
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
2-O,9-O-ditert-butyl 3-O-methyl (1S,3S)-1-(2-methylprop-1-enyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,3,9-tricarboxylate
CID 59052066
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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-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)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate (CID 135017492) is 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-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)-7-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)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate is COC(=O)[C@@H]1Cc2c(n(C(=O)OC(C)(C)C)c3cc(OC)ccc23)C[C@H]1C(=O)OC.
What is the InChIKey of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate?
The InChIKey is RSWZXPNSKQZNTG-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H27NO7/c1-22(2,3)30-21(26)23-17-9-12(27-4)7-8-13(17)14-10-15(19(24)28-5)16(11-18(14)23)20(25)29-6/h7-9,15-16H,10-11H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of 9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate?
9-O-tert-butyl 2-O,3-O-dimethyl (2R,3R)-7-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)-7-methoxy-1,2,3,4-tetrahydrocarbazole-2,3,9-tricarboxylate is sourced from PubChem (CID 135017492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).