1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate

C21H27NO9 — CID 102380177

IUPAC1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate
SMILESCCOC(=O)C1=C(CO)N(C(=O)OC(C)(C)C)[C@H]2C(C(=O)OC)=C(C(=O)OC)C=C[C@@H]12
InChIInChI=1S/C21H27NO9/c1-7-30-19(26)14-11-8-9-12(17(24)28-5)15(18(25)29-6)16(11)22(13(14)10-23)20(27)31-21(2,3)4/h8-9,11,16,23H,7,10H2,1-6H3/t11-,16+/m0/s1
InChIKeyDGSGLXMPUHSLNG-MEDUHNTESA-N
MW437.45 g/mol
LogP1.24
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate

1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate (PubChem CID 102380177) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate
PubChem CID102380177
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate
SMILESCCOC(=O)C1=C(CO)N(C(=O)OC(C)(C)C)[C@H]2C(C(=O)OC)=C(C(=O)OC)C=C[C@@H]12
InChIInChI=1S/C21H27NO9/c1-7-30-19(26)14-11-8-9-12(17(24)28-5)15(18(25)29-6)16(11)22(13(14)10-23)20(27)31-21(2,3)4/h8-9,11,16,23H,7,10H2,1-6H3/t11-,16+/m0/s1
InChIKeyDGSGLXMPUHSLNG-MEDUHNTESA-N
XLogP1.24
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate (CID 102380177) is 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate is CCOC(=O)C1=C(CO)N(C(=O)OC(C)(C)C)[C@H]2C(C(=O)OC)=C(C(=O)OC)C=C[C@@H]12.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate?
The InChIKey is DGSGLXMPUHSLNG-MEDUHNTESA-N. The full InChI is InChI=1S/C21H27NO9/c1-7-30-19(26)14-11-8-9-12(17(24)28-5)15(18(25)29-6)16(11)22(13(14)10-23)20(27)31-21(2,3)4/h8-9,11,16,23H,7,10H2,1-6H3/t11-,16+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate?
1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate has a molecular weight of 437.45 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(hydroxymethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate is sourced from PubChem (CID 102380177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).