(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C14H22O6 — CID 146165645

IUPAC(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILES[2H]C([2H])=C([2H])OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C14H22O6/c1-6-15-8-14-11(19-13(4,5)20-14)10-9(7-16-14)17-12(2,3)18-10/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11+,14+/m1/s1/i1D2,6D
InChIKeyHGVNZPIKVRIAIH-JADFDISBSA-N
MW289.34 g/mol
LogP1.54
Rot. Bonds3

About (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 146165645) has the molecular formula C14H22O6 and a molecular weight of 289.34 g/mol. Its IUPAC name is (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID146165645
Molecular FormulaC14H22O6
Molecular Weight289.34 g/mol
Exact Mass289.16
IUPAC Name(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILES[2H]C([2H])=C([2H])OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C14H22O6/c1-6-15-8-14-11(19-13(4,5)20-14)10-9(7-16-14)17-12(2,3)18-10/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11+,14+/m1/s1/i1D2,6D
InChIKeyHGVNZPIKVRIAIH-JADFDISBSA-N
XLogP1.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Related Compounds

[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7057269
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
CID 21029654
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428
[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 58649054
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 146165645) is (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is [2H]C([2H])=C([2H])OC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is HGVNZPIKVRIAIH-JADFDISBSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-15-8-14-11(19-13(4,5)20-14)10-9(7-16-14)17-12(2,3)18-10/h6,9-11H,1,7-8H2,2-5H3/t9-,10-,11+,14+/m1/s1/i1D2,6D.
What are the key properties of (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 289.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R)-4,4,11,11-tetramethyl-6-(1,2,2-trideuterioethenoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 146165645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).