[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate

C13H19NO5S — CID 100968131

IUPAC[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CSC#N)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H19NO5S/c1-11(2)16-8-5-15-13(6-20-7-14)10(9(8)17-11)18-12(3,4)19-13/h8-10H,5-6H2,1-4H3/t8-,9-,10+,13+/m1/s1
InChIKeyKRQJEOWOTZJWNA-DNJQJEMRSA-N
MW301.36 g/mol
LogP1.60
Rot. Bonds2

About [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate

[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate (PubChem CID 100968131) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate
PubChem CID100968131
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CSC#N)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H19NO5S/c1-11(2)16-8-5-15-13(6-20-7-14)10(9(8)17-11)18-12(3,4)19-13/h8-10H,5-6H2,1-4H3/t8-,9-,10+,13+/m1/s1
InChIKeyKRQJEOWOTZJWNA-DNJQJEMRSA-N
XLogP1.60
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate with MolForge

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Related Compounds

(1R,2S,6R,9R)-4,4,11,11-tetramethyl-6-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100968135
1,2:3,4-Diisopropyliden-6-deoxy-6-thio-alpha-D-galactopyranose
CID 10707610
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethyl-7'-(methylsulfanylmethoxy)spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 134843022
(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100968134
Xylofuranose, 1,2:3,5-di-O-isopropylidene-4-thio-, alpha-D-
CID 538718
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde
CID 22858639
(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde
CID 54120193
(2R,8S,9R)-4,4,11,11-tetramethyl-8-[(methyldisulfanyl)methyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 59721074
[(2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanethiol
CID 59721107
S-[[(2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 59721127
[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6]dodecan-8-yl]methanethiol
CID 75132479

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate?
The IUPAC name of [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate (CID 100968131) is [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate.
What is the SMILES notation for [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate?
The canonical SMILES for [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CSC#N)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate?
The InChIKey is KRQJEOWOTZJWNA-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-11(2)16-8-5-15-13(6-20-7-14)10(9(8)17-11)18-12(3,4)19-13/h8-10H,5-6H2,1-4H3/t8-,9-,10+,13+/m1/s1.
What are the key properties of [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate?
[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate has a molecular weight of 301.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl thiocyanate is sourced from PubChem (CID 100968131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).