(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol

C12H12O3 — CID 23256744

IUPAC(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
SMILESO[C@@]1(c2ccccc2)C[C@@H]2O[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C12H12O3/c13-12(7-4-2-1-3-5-7)6-8-9-10(15-9)11(12)14-8/h1-5,8-11,13H,6H2/t8-,9-,10-,11-,12+/m0/s1
InChIKeyQGXKCZVZNKZBFC-UHFZAUJKSA-N
MW204.23 g/mol
LogP0.81
Rot. Bonds1

About (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol

(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol (PubChem CID 23256744) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol.

Molecular Properties

Compound Name(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
PubChem CID23256744
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol
SMILESO[C@@]1(c2ccccc2)C[C@@H]2O[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C12H12O3/c13-12(7-4-2-1-3-5-7)6-8-9-10(15-9)11(12)14-8/h1-5,8-11,13H,6H2/t8-,9-,10-,11-,12+/m0/s1
InChIKeyQGXKCZVZNKZBFC-UHFZAUJKSA-N
XLogP0.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol with MolForge

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Related Compounds

cis-(1R,2R)-1,2-diphenylcyclopropan-1-ol
CID 165358316
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
(1S,2S,3S)-2,3-bis(hydroxymethyl)-1-phenylcyclobutan-1-ol
CID 10560294
(1R,2R,4R,5R,6S,8R)-2,4,6,8-tetraphenylbicyclo[3.3.1]nonane-2,6-diol
CID 95931344
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
5-[(2R,4R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-3-methyl-3-phenylselanyloxolan-2-one
CID 11291619
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224
(1S,8R,9S)-9-phenyltricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
CID 98477563
2-phenylbicyclo[2.2.1]heptane-2,5-diol
CID 59556115
(1R,2R,4S)-2-phenylbicyclo[2.2.1]hept-5-en-2-ol
CID 98523856

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
The IUPAC name of (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol (CID 23256744) is (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol.
What is the SMILES notation for (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
The canonical SMILES for (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol is O[C@@]1(c2ccccc2)C[C@@H]2O[C@H]1[C@H]1O[C@H]12.
What is the InChIKey of (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
The InChIKey is QGXKCZVZNKZBFC-UHFZAUJKSA-N. The full InChI is InChI=1S/C12H12O3/c13-12(7-4-2-1-3-5-7)6-8-9-10(15-9)11(12)14-8/h1-5,8-11,13H,6H2/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol?
(1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol has a molecular weight of 204.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,6R)-6-phenyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-ol is sourced from PubChem (CID 23256744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).