(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol

C11H18O4 — CID 10081958

IUPAC(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol
SMILESC[C@H]1C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]21
InChIInChI=1S/C11H18O4/c1-5-4-6(12)8-7(5)9-10(13-8)15-11(2,3)14-9/h5-10,12H,4H2,1-3H3/t5-,6+,7-,8+,9+,10+/m0/s1
InChIKeyYKSFARWYNBQERF-HDBWYCHPSA-N
MW214.26 g/mol
LogP0.88
Rot. Bonds

About (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol

(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol (PubChem CID 10081958) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol
PubChem CID10081958
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol
SMILESC[C@H]1C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]21
InChIInChI=1S/C11H18O4/c1-5-4-6(12)8-7(5)9-10(13-8)15-11(2,3)14-9/h5-10,12H,4H2,1-3H3/t5-,6+,7-,8+,9+,10+/m0/s1
InChIKeyYKSFARWYNBQERF-HDBWYCHPSA-N
XLogP0.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol?
The IUPAC name of (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol (CID 10081958) is (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol.
What is the SMILES notation for (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol?
The canonical SMILES for (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol is C[C@H]1C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]21.
What is the InChIKey of (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol?
The InChIKey is YKSFARWYNBQERF-HDBWYCHPSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-4-6(12)8-7(5)9-10(13-8)15-11(2,3)14-9/h5-10,12H,4H2,1-3H3/t5-,6+,7-,8+,9+,10+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol?
(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol has a molecular weight of 214.26 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-ol is sourced from PubChem (CID 10081958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).