(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

C13H15ClO4 — CID 10880183

IUPAC(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@@H]1[C@@H](Cl)[C@@H]2OC[C@@H](O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H15ClO4/c14-10-11(15)12(9-7-17-13(10)18-9)16-6-8-4-2-1-3-5-8/h1-5,9-13,15H,6-7H2/t9-,10-,11-,12+,13-/m1/s1
InChIKeyFILRJMFDGICHLT-NJMOYASZSA-N
MW270.71 g/mol
LogP1.30
Rot. Bonds3

About (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 10880183) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID10880183
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESO[C@@H]1[C@@H](Cl)[C@@H]2OC[C@@H](O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H15ClO4/c14-10-11(15)12(9-7-17-13(10)18-9)16-6-8-4-2-1-3-5-8/h1-5,9-13,15H,6-7H2/t9-,10-,11-,12+,13-/m1/s1
InChIKeyFILRJMFDGICHLT-NJMOYASZSA-N
XLogP1.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1R,2S,3S,4R,5R)-4-(oxan-2-yloxy)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 12813130
(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 100925390
(1S,4R,5R,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 11198091
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 10880183) is (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is O[C@@H]1[C@@H](Cl)[C@@H]2OC[C@@H](O2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is FILRJMFDGICHLT-NJMOYASZSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-10-11(15)12(9-7-17-13(10)18-9)16-6-8-4-2-1-3-5-8/h1-5,9-13,15H,6-7H2/t9-,10-,11-,12+,13-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 270.71 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 10880183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).