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

C22H29NO9 — CID 102380183

IUPAC1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate
SMILESCCOC(=O)C1=C(CCO)N(C(=O)OC(C)(C)C)[C@H]2C(C(=O)OC)=C(C(=O)OC)C=C[C@@H]12
InChIInChI=1S/C22H29NO9/c1-7-31-20(27)15-12-8-9-13(18(25)29-5)16(19(26)30-6)17(12)23(14(15)10-11-24)21(28)32-22(2,3)4/h8-9,12,17,24H,7,10-11H2,1-6H3/t12-,17+/m0/s1
InChIKeyPFGJVOWJFCHQPL-YVEFUNNKSA-N
MW451.47 g/mol
LogP1.63
Rot. Bonds6

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

1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate (PubChem CID 102380183) has the molecular formula C22H29NO9 and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate
PubChem CID102380183
Molecular FormulaC22H29NO9
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate
SMILESCCOC(=O)C1=C(CCO)N(C(=O)OC(C)(C)C)[C@H]2C(C(=O)OC)=C(C(=O)OC)C=C[C@@H]12
InChIInChI=1S/C22H29NO9/c1-7-31-20(27)15-12-8-9-13(18(25)29-5)16(19(26)30-6)17(12)23(14(15)10-11-24)21(28)32-22(2,3)4/h8-9,12,17,24H,7,10-11H2,1-6H3/t12-,17+/m0/s1
InChIKeyPFGJVOWJFCHQPL-YVEFUNNKSA-N
XLogP1.63
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.63
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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate (CID 102380183) is 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate is CCOC(=O)C1=C(CCO)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-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate?
The InChIKey is PFGJVOWJFCHQPL-YVEFUNNKSA-N. The full InChI is InChI=1S/C22H29NO9/c1-7-31-20(27)15-12-8-9-13(18(25)29-5)16(19(26)30-6)17(12)23(14(15)10-11-24)21(28)32-22(2,3)4/h8-9,12,17,24H,7,10-11H2,1-6H3/t12-,17+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate?
1-O-tert-butyl 3-O-ethyl 6-O,7-O-dimethyl (3aS,7aR)-2-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate has a molecular weight of 451.47 g/mol, XLogP of 1.63, 6 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-(2-hydroxyethyl)-3a,7a-dihydroindole-1,3,6,7-tetracarboxylate is sourced from PubChem (CID 102380183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).