(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol

C12H20O4 — CID 15931774

IUPAC(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
SMILESCC1(C)O[C@H]2O[C@H]3[C@@H](CCCC[C@H]3O)[C@H]2O1
InChIInChI=1S/C12H20O4/c1-12(2)15-10-7-5-3-4-6-8(13)9(7)14-11(10)16-12/h7-11,13H,3-6H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyYLVURZFBMUDTEB-KAMPLNKDSA-N
MW228.29 g/mol
LogP1.41
Rot. Bonds

About (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol

(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol (PubChem CID 15931774) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol.

Molecular Properties

Compound Name(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
PubChem CID15931774
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
SMILESCC1(C)O[C@H]2O[C@H]3[C@@H](CCCC[C@H]3O)[C@H]2O1
InChIInChI=1S/C12H20O4/c1-12(2)15-10-7-5-3-4-6-8(13)9(7)14-11(10)16-12/h7-11,13H,3-6H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1
InChIKeyYLVURZFBMUDTEB-KAMPLNKDSA-N
XLogP1.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
The IUPAC name of (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol (CID 15931774) is (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol.
What is the SMILES notation for (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
The canonical SMILES for (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol is CC1(C)O[C@H]2O[C@H]3[C@@H](CCCC[C@H]3O)[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
The InChIKey is YLVURZFBMUDTEB-KAMPLNKDSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2)15-10-7-5-3-4-6-8(13)9(7)14-11(10)16-12/h7-11,13H,3-6H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1.
What are the key properties of (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
(1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol has a molecular weight of 228.29 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,9R)-4,4-dimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol is sourced from PubChem (CID 15931774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).