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

C13H22O5 — CID 135013124

IUPAC(6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC[C@@]12OC[C@H]3OC(C)(C)OC3C1OC(C)(C)O2
InChIInChI=1S/C13H22O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h8-10H,6-7H2,1-5H3/t8-,9?,10?,13+/m1/s1
InChIKeyMHBYUZJRGLJTTP-MFZLWJIHSA-N
MW258.31 g/mol
LogP1.79
Rot. Bonds1

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

(6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 135013124) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID135013124
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC[C@@]12OC[C@H]3OC(C)(C)OC3C1OC(C)(C)O2
InChIInChI=1S/C13H22O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h8-10H,6-7H2,1-5H3/t8-,9?,10?,13+/m1/s1
InChIKeyMHBYUZJRGLJTTP-MFZLWJIHSA-N
XLogP1.79
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 135013124) is (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC[C@@]12OC[C@H]3OC(C)(C)OC3C1OC(C)(C)O2.
What is the InChIKey of (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is MHBYUZJRGLJTTP-MFZLWJIHSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-13-10(17-12(4,5)18-13)9-8(7-14-13)15-11(2,3)16-9/h8-10H,6-7H2,1-5H3/t8-,9?,10?,13+/m1/s1.
What are the key properties of (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 258.31 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 135013124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).