(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C14H22O5 — CID 10683466

IUPAC(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESC=C(C)[C@H]1OC(C)(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C14H22O5/c1-7(2)8-9-10(17-13(3,4)16-8)11-12(15-9)19-14(5,6)18-11/h8-12H,1H2,2-6H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyBAYXSCZFVYPSPZ-RMPHRYRLSA-N
MW270.32 g/mol
LogP1.96
Rot. Bonds1

About (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 10683466) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID10683466
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESC=C(C)[C@H]1OC(C)(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21
InChIInChI=1S/C14H22O5/c1-7(2)8-9-10(17-13(3,4)16-8)11-12(15-9)19-14(5,6)18-11/h8-12H,1H2,2-6H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyBAYXSCZFVYPSPZ-RMPHRYRLSA-N
XLogP1.96
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 10683466) is (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is C=C(C)[C@H]1OC(C)(C)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]21.
What is the InChIKey of (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is BAYXSCZFVYPSPZ-RMPHRYRLSA-N. The full InChI is InChI=1S/C14H22O5/c1-7(2)8-9-10(17-13(3,4)16-8)11-12(15-9)19-14(5,6)18-11/h8-12H,1H2,2-6H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 270.32 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-9-prop-1-en-2-yl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 10683466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).