(1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol

C9H14O3 — CID 129407476

IUPAC(1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol
SMILESO[C@@H]1CC[C@H]2[C@H]3OCC[C@@H]3O[C@@H]21
InChIInChI=1S/C9H14O3/c10-6-2-1-5-8(6)12-7-3-4-11-9(5)7/h5-10H,1-4H2/t5-,6-,7+,8+,9-/m1/s1
InChIKeySODJBDDZCUEIDF-XGQMLPDNSA-N
MW170.21 g/mol
LogP0.31
Rot. Bonds

About (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol

(1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol (PubChem CID 129407476) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol.

Molecular Properties

Compound Name(1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol
PubChem CID129407476
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol
SMILESO[C@@H]1CC[C@H]2[C@H]3OCC[C@@H]3O[C@@H]21
InChIInChI=1S/C9H14O3/c10-6-2-1-5-8(6)12-7-3-4-11-9(5)7/h5-10H,1-4H2/t5-,6-,7+,8+,9-/m1/s1
InChIKeySODJBDDZCUEIDF-XGQMLPDNSA-N
XLogP0.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol with MolForge

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Related Compounds

(1R,2S,6S,8R,9S)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol
CID 99944902
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 15934530
(3aS,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 89160443
(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 10996994
(1R,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-ol
CID 98116091
(1R,2S,8S)-9-oxabicyclo[6.1.0]nonan-2-ol
CID 92974259
(1S,8R)-9-oxabicyclo[6.1.0]nonan-2-ol
CID 11435006
(1S,2R,5R,6R)-7-oxabicyclo[4.1.0]heptane-2,5-diol
CID 11829468
(3R,3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3,6-diol
CID 121459311
(4R,4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-ol
CID 96636936
(1R,5R,7S)-7-phenyl-2,6-dioxabicyclo[3.2.0]heptane
CID 101092394
(1R,5R,7R)-7-phenyl-2,6-dioxabicyclo[3.2.0]heptane
CID 101092393

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol?
The IUPAC name of (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol (CID 129407476) is (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol.
What is the SMILES notation for (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol?
The canonical SMILES for (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol is O[C@@H]1CC[C@H]2[C@H]3OCC[C@@H]3O[C@@H]21.
What is the InChIKey of (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol?
The InChIKey is SODJBDDZCUEIDF-XGQMLPDNSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-2-1-5-8(6)12-7-3-4-11-9(5)7/h5-10H,1-4H2/t5-,6-,7+,8+,9-/m1/s1.
What are the key properties of (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol?
(1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol has a molecular weight of 170.21 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8S,9R)-3,7-dioxatricyclo[6.3.0.02,6]undecan-9-ol is sourced from PubChem (CID 129407476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).