tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C16H27NO5 — CID 11404213

IUPACtert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)O[C@@H]1CC[C@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C16H27NO5/c1-10(19)21-13-6-5-11-7-12(9-18)17(14(11)8-13)15(20)22-16(2,3)4/h11-14,18H,5-9H2,1-4H3/t11-,12-,13+,14-/m0/s1
InChIKeyDZRCIFVLYUUGIW-FQUUOJAGSA-N
MW313.39 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 11404213) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID11404213
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)O[C@@H]1CC[C@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C16H27NO5/c1-10(19)21-13-6-5-11-7-12(9-18)17(14(11)8-13)15(20)22-16(2,3)4/h11-14,18H,5-9H2,1-4H3/t11-,12-,13+,14-/m0/s1
InChIKeyDZRCIFVLYUUGIW-FQUUOJAGSA-N
XLogP2.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 11404213) is tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(=O)O[C@@H]1CC[C@H]2C[C@@H](CO)N(C(=O)OC(C)(C)C)[C@H]2C1.
What is the InChIKey of tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is DZRCIFVLYUUGIW-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H27NO5/c1-10(19)21-13-6-5-11-7-12(9-18)17(14(11)8-13)15(20)22-16(2,3)4/h11-14,18H,5-9H2,1-4H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 11404213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).