(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C14H22O6 — CID 134931261

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCO[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22O6/c1-6-7-15-11-9-8(17-13(2,3)18-9)10-12(16-11)20-14(4,5)19-10/h6,8-12H,1,7H2,2-5H3/t8-,9+,10+,11-,12+/m0/s1
InChIKeyAPUJGRWBGJHAED-MTVMDMGHSA-N
MW286.32 g/mol
LogP1.54
Rot. Bonds3

About (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134931261) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134931261
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESC=CCO[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22O6/c1-6-7-15-11-9-8(17-13(2,3)18-9)10-12(16-11)20-14(4,5)19-10/h6,8-12H,1,7H2,2-5H3/t8-,9+,10+,11-,12+/m0/s1
InChIKeyAPUJGRWBGJHAED-MTVMDMGHSA-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 ≤ 500286.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 134931261) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is C=CCO[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is APUJGRWBGJHAED-MTVMDMGHSA-N. The full InChI is InChI=1S/C14H22O6/c1-6-7-15-11-9-8(17-13(2,3)18-9)10-12(16-11)20-14(4,5)19-10/h6,8-12H,1,7H2,2-5H3/t8-,9+,10+,11-,12+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 286.32 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 (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-prop-2-enoxy-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134931261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).