(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol

C13H22O4 — CID 15931779

IUPAC(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
SMILESC[C@@H]1CC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2C1
InChIInChI=1S/C13H22O4/c1-7-4-5-9(14)10-8(6-7)11-12(15-10)17-13(2,3)16-11/h7-12,14H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyGNXILQWPKBOWEW-ZZLGJBLRSA-N
MW242.31 g/mol
LogP1.66
Rot. Bonds

About (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol

(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol (PubChem CID 15931779) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol.

Molecular Properties

Compound Name(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
PubChem CID15931779
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol
SMILESC[C@@H]1CC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2C1
InChIInChI=1S/C13H22O4/c1-7-4-5-9(14)10-8(6-7)11-12(15-10)17-13(2,3)16-11/h7-12,14H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyGNXILQWPKBOWEW-ZZLGJBLRSA-N
XLogP1.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
The IUPAC name of (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol (CID 15931779) is (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol.
What is the SMILES notation for (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
The canonical SMILES for (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol is C[C@@H]1CC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2C1.
What is the InChIKey of (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
The InChIKey is GNXILQWPKBOWEW-ZZLGJBLRSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-4-5-9(14)10-8(6-7)11-12(15-10)17-13(2,3)16-11/h7-12,14H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol?
(1R,2R,6R,8S,9R,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol has a molecular weight of 242.31 g/mol, XLogP of 1.66, 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,12R)-4,4,12-trimethyl-3,5,7-trioxatricyclo[6.5.0.02,6]tridecan-9-ol is sourced from PubChem (CID 15931779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).