tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C33H67NO6Si2 — CID 71531035

IUPACtert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESC[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H](CO)[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@]2(CCCO[Si](C)(C)C(C)(C)C)[C@@H](O)C1
InChIInChI=1S/C33H67NO6Si2/c1-24-21-27-33(28(36)22-24,18-16-20-39-42(13,14)32(8,9)10)25(17-15-19-38-41(11,12)31(5,6)7)26(23-35)34(27)29(37)40-30(2,3)4/h24-28,35-36H,15-23H2,1-14H3/t24-,25+,26+,27-,28-,33-/m0/s1
InChIKeyJAACFVOVQXVATK-YNQBZKFQSA-N
MW630.07 g/mol
LogP7.96
Rot. Bonds11

About tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 71531035) has the molecular formula C33H67NO6Si2 and a molecular weight of 630.07 g/mol. Its IUPAC name is tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID71531035
Molecular FormulaC33H67NO6Si2
Molecular Weight630.07 g/mol
Exact Mass629.45
IUPAC Nametert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESC[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H](CO)[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@]2(CCCO[Si](C)(C)C(C)(C)C)[C@@H](O)C1
InChIInChI=1S/C33H67NO6Si2/c1-24-21-27-33(28(36)22-24,18-16-20-39-42(13,14)32(8,9)10)25(17-15-19-38-41(11,12)31(5,6)7)26(23-35)34(27)29(37)40-30(2,3)4/h24-28,35-36H,15-23H2,1-14H3/t24-,25+,26+,27-,28-,33-/m0/s1
InChIKeyJAACFVOVQXVATK-YNQBZKFQSA-N
XLogP7.96
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.07
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 71531035) is tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is C[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H](CO)[C@@H](CCCO[Si](C)(C)C(C)(C)C)[C@]2(CCCO[Si](C)(C)C(C)(C)C)[C@@H](O)C1.
What is the InChIKey of tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is JAACFVOVQXVATK-YNQBZKFQSA-N. The full InChI is InChI=1S/C33H67NO6Si2/c1-24-21-27-33(28(36)22-24,18-16-20-39-42(13,14)32(8,9)10)25(17-15-19-38-41(11,12)31(5,6)7)26(23-35)34(27)29(37)40-30(2,3)4/h24-28,35-36H,15-23H2,1-14H3/t24-,25+,26+,27-,28-,33-/m0/s1.
What are the key properties of tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 630.07 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,3aS,4S,6S,7aS)-3,3a-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-hydroxy-2-(hydroxymethyl)-6-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 71531035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).