tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate

C22H33NO9 — CID 11166965

IUPACtert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate
SMILESC=C[C@H]1[C@H]2OC(=O)[C@@H](O)[C@]1(NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@]21COC(C)(C)O1
InChIInChI=1S/C22H33NO9/c1-9-11-13-21(10-27-19(5,6)32-21)14-15(30-20(7,8)29-14)22(11,12(24)16(25)28-13)23-17(26)31-18(2,3)4/h9,11-15,24H,1,10H2,2-8H3,(H,23,26)/t11-,12+,13+,14-,15+,21-,22-/m0/s1
InChIKeyLADOXQVLFLLMRL-BKQNLDFHSA-N
MW455.50 g/mol
LogP1.39
Rot. Bonds2

About tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate

tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate (PubChem CID 11166965) has the molecular formula C22H33NO9 and a molecular weight of 455.50 g/mol. Its IUPAC name is tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate
PubChem CID11166965
Molecular FormulaC22H33NO9
Molecular Weight455.50 g/mol
Exact Mass455.22
IUPAC Nametert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate
SMILESC=C[C@H]1[C@H]2OC(=O)[C@@H](O)[C@]1(NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@]21COC(C)(C)O1
InChIInChI=1S/C22H33NO9/c1-9-11-13-21(10-27-19(5,6)32-21)14-15(30-20(7,8)29-14)22(11,12(24)16(25)28-13)23-17(26)31-18(2,3)4/h9,11-15,24H,1,10H2,2-8H3,(H,23,26)/t11-,12+,13+,14-,15+,21-,22-/m0/s1
InChIKeyLADOXQVLFLLMRL-BKQNLDFHSA-N
XLogP1.39
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate?
The IUPAC name of tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate (CID 11166965) is tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate is C=C[C@H]1[C@H]2OC(=O)[C@@H](O)[C@]1(NC(=O)OC(C)(C)C)[C@@H]1OC(C)(C)O[C@@H]1[C@]21COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate?
The InChIKey is LADOXQVLFLLMRL-BKQNLDFHSA-N. The full InChI is InChI=1S/C22H33NO9/c1-9-11-13-21(10-27-19(5,6)32-21)14-15(30-20(7,8)29-14)22(11,12(24)16(25)28-13)23-17(26)31-18(2,3)4/h9,11-15,24H,1,10H2,2-8H3,(H,23,26)/t11-,12+,13+,14-,15+,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate?
tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate has a molecular weight of 455.50 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1'S,2'S,4S,6'S,8'R,11'S,12'R)-12'-ethenyl-11'-hydroxy-2,2,4',4'-tetramethyl-10'-oxospiro[1,3-dioxolane-4,7'-3,5,9-trioxatricyclo[6.3.1.02,6]dodecane]-1'-yl]carbamate is sourced from PubChem (CID 11166965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).