(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol

C6H8O3 — CID 130756719

IUPAC(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol
SMILESO[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21
InChIInChI=1S/C6H8O3/c7-2-1-3-5(8-3)6-4(2)9-6/h2-7H,1H2/t2-,3+,4-,5+,6-/m1/s1
InChIKeyFXEBDIYVXVWWJT-FDROIEKHSA-N
MW128.13 g/mol
LogP-0.71
Rot. Bonds

About (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol

(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol (PubChem CID 130756719) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol.

Molecular Properties

Compound Name(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol
PubChem CID130756719
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol
SMILESO[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21
InChIInChI=1S/C6H8O3/c7-2-1-3-5(8-3)6-4(2)9-6/h2-7H,1H2/t2-,3+,4-,5+,6-/m1/s1
InChIKeyFXEBDIYVXVWWJT-FDROIEKHSA-N
XLogP-0.71
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol with MolForge

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Related Compounds

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CID 98516260
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CID 130124205
10-hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 74333830
(1S,2R,5R,6R)-7-oxabicyclo[4.1.0]heptane-2,5-diol
CID 11829468
6-[2-(3,8-dioxatricyclo[3.2.1.02,4]octan-6-ylmethoxy)ethoxymethyl]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 89385278
(2R,4R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptan-2-ol
CID 130964751
(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one
CID 10678634
(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
CID 162902554
(1R,2S,4S,5S,6S)-5-[[(1R,2R,3R,4S,5R)-5-hydroxy-3-methoxy-7-oxabicyclo[2.2.1]heptan-2-yl]selanyl]-6-methoxy-7-oxabicyclo[2.2.1]heptan-2-ol
CID 14981289
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 11355719
N-(3,4-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl)acetamide
CID 58948074
(1R,2S,4R,5S)-4-morpholin-4-yl-6-oxabicyclo[3.1.0]hexan-2-ol
CID 130891723

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol?
The IUPAC name of (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol (CID 130756719) is (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol.
What is the SMILES notation for (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol?
The canonical SMILES for (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol is O[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]21.
What is the InChIKey of (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol?
The InChIKey is FXEBDIYVXVWWJT-FDROIEKHSA-N. The full InChI is InChI=1S/C6H8O3/c7-2-1-3-5(8-3)6-4(2)9-6/h2-7H,1H2/t2-,3+,4-,5+,6-/m1/s1.
What are the key properties of (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol?
(1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol has a molecular weight of 128.13 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,7S)-3,8-dioxatricyclo[5.1.0.02,4]octan-5-ol is sourced from PubChem (CID 130756719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).