tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate

C33H63NO5Si — CID 57381814

IUPACtert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@@H](CC[C@@H]1CCCC[C@]12CCC(COC(C)=O)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C33H63NO5Si/c1-12-13-17-30(39-40(24(2)3,25(4)5)26(6)7)19-18-28-16-14-15-21-33(28)22-20-29(23-37-27(8)35)34(33)31(36)38-32(9,10)11/h24-26,28-30H,12-23H2,1-11H3/t28-,29?,30-,33-/m0/s1
InChIKeyOBXJCNSSWLLHTG-VQFSOKIHSA-N
MW581.96 g/mol
LogP9.41
Rot. Bonds13

About tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate

tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (PubChem CID 57381814) has the molecular formula C33H63NO5Si and a molecular weight of 581.96 g/mol. Its IUPAC name is tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
PubChem CID57381814
Molecular FormulaC33H63NO5Si
Molecular Weight581.96 g/mol
Exact Mass581.45
IUPAC Nametert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate
SMILESCCCC[C@@H](CC[C@@H]1CCCC[C@]12CCC(COC(C)=O)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C33H63NO5Si/c1-12-13-17-30(39-40(24(2)3,25(4)5)26(6)7)19-18-28-16-14-15-21-33(28)22-20-29(23-37-27(8)35)34(33)31(36)38-32(9,10)11/h24-26,28-30H,12-23H2,1-11H3/t28-,29?,30-,33-/m0/s1
InChIKeyOBXJCNSSWLLHTG-VQFSOKIHSA-N
XLogP9.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate (CID 57381814) is tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is CCCC[C@@H](CC[C@@H]1CCCC[C@]12CCC(COC(C)=O)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
The InChIKey is OBXJCNSSWLLHTG-VQFSOKIHSA-N. The full InChI is InChI=1S/C33H63NO5Si/c1-12-13-17-30(39-40(24(2)3,25(4)5)26(6)7)19-18-28-16-14-15-21-33(28)22-20-29(23-37-27(8)35)34(33)31(36)38-32(9,10)11/h24-26,28-30H,12-23H2,1-11H3/t28-,29?,30-,33-/m0/s1.
What are the key properties of tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate?
tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate has a molecular weight of 581.96 g/mol, XLogP of 9.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6S)-2-(acetyloxymethyl)-6-[(3S)-3-tri(propan-2-yl)silyloxyheptyl]-1-azaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 57381814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).