(1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene

C13H20O5 — CID 58940107

IUPAC(1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene
SMILESCC1(C)OC2C=COC3COC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-12(2)15-7-9-11(17-12)10-8(5-6-14-9)16-13(3,4)18-10/h5-6,8-11H,7H2,1-4H3/t8?,9?,10-,11+/m1/s1
InChIKeyNWLYKOFUGFAOEZ-LXKPXOPUSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds

About (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene

(1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene (PubChem CID 58940107) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene.

Molecular Properties

Compound Name(1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene
PubChem CID58940107
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene
SMILESCC1(C)OC2C=COC3COC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-12(2)15-7-9-11(17-12)10-8(5-6-14-9)16-13(3,4)18-10/h5-6,8-11H,7H2,1-4H3/t8?,9?,10-,11+/m1/s1
InChIKeyNWLYKOFUGFAOEZ-LXKPXOPUSA-N
XLogP1.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene?
The IUPAC name of (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene (CID 58940107) is (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene.
What is the SMILES notation for (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene?
The canonical SMILES for (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene is CC1(C)OC2C=COC3COC(C)(C)O[C@@H]3[C@@H]2O1.
What is the InChIKey of (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene?
The InChIKey is NWLYKOFUGFAOEZ-LXKPXOPUSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2)15-7-9-11(17-12)10-8(5-6-14-9)16-13(3,4)18-10/h5-6,8-11H,7H2,1-4H3/t8?,9?,10-,11+/m1/s1.
What are the key properties of (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene?
(1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene has a molecular weight of 256.30 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradec-7-ene is sourced from PubChem (CID 58940107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).