tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate

C22H43NO4Si — CID 12034964

IUPACtert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate
SMILESCCCCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C22H43NO4Si/c1-10-11-12-16-13-14-17(27-28(8,9)22(5,6)7)15-18(19(16)24)23-20(25)26-21(2,3)4/h13,17-19,24H,10-12,14-15H2,1-9H3,(H,23,25)/t17-,18-,19+/m0/s1
InChIKeyWEXSZGLMGGRQOZ-GBESFXJTSA-N
MW413.68 g/mol
LogP5.54
Rot. Bonds6

About tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate

tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate (PubChem CID 12034964) has the molecular formula C22H43NO4Si and a molecular weight of 413.68 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate
PubChem CID12034964
Molecular FormulaC22H43NO4Si
Molecular Weight413.68 g/mol
Exact Mass413.30
IUPAC Nametert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate
SMILESCCCCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C22H43NO4Si/c1-10-11-12-16-13-14-17(27-28(8,9)22(5,6)7)15-18(19(16)24)23-20(25)26-21(2,3)4/h13,17-19,24H,10-12,14-15H2,1-9H3,(H,23,25)/t17-,18-,19+/m0/s1
InChIKeyWEXSZGLMGGRQOZ-GBESFXJTSA-N
XLogP5.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate (CID 12034964) is tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate is CCCCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate?
The InChIKey is WEXSZGLMGGRQOZ-GBESFXJTSA-N. The full InChI is InChI=1S/C22H43NO4Si/c1-10-11-12-16-13-14-17(27-28(8,9)22(5,6)7)15-18(19(16)24)23-20(25)26-21(2,3)4/h13,17-19,24H,10-12,14-15H2,1-9H3,(H,23,25)/t17-,18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate?
tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate has a molecular weight of 413.68 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,6S)-3-butyl-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxycyclohept-3-en-1-yl]carbamate is sourced from PubChem (CID 12034964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).