(1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol

C14H24O4 — CID 71021200

IUPAC(1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol
SMILESCCC1(O)C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O4/c1-6-14(15)7-12(4)9-10(13(5,8-14)18-12)17-11(2,3)16-9/h9-10,15H,6-8H2,1-5H3/t9-,10+,12+,13-,14?
InChIKeyZGRSHPUZTIPHAO-YENVBVIYSA-N
MW256.34 g/mol
LogP1.99
Rot. Bonds1

About (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol

(1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol (PubChem CID 71021200) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol.

Molecular Properties

Compound Name(1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol
PubChem CID71021200
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol
SMILESCCC1(O)C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O4/c1-6-14(15)7-12(4)9-10(13(5,8-14)18-12)17-11(2,3)16-9/h9-10,15H,6-8H2,1-5H3/t9-,10+,12+,13-,14?
InChIKeyZGRSHPUZTIPHAO-YENVBVIYSA-N
XLogP1.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol?
The IUPAC name of (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol (CID 71021200) is (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol.
What is the SMILES notation for (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol?
The canonical SMILES for (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol is CCC1(O)C[C@@]2(C)O[C@@](C)(C1)[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol?
The InChIKey is ZGRSHPUZTIPHAO-YENVBVIYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-14(15)7-12(4)9-10(13(5,8-14)18-12)17-11(2,3)16-9/h9-10,15H,6-8H2,1-5H3/t9-,10+,12+,13-,14?.
What are the key properties of (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol?
(1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol has a molecular weight of 256.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-9-ethyl-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-ol is sourced from PubChem (CID 71021200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).