(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol

C13H16O5 — CID 99123038

IUPAC(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
SMILESO[C@H]1[C@@H]2OC[C@H](O2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H16O5/c14-10-9-7-17-13(18-9)11(15)12(10)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11+,12-,13+/m0/s1
InChIKeyVQNKIHVRWDVCSD-CKIKVBCHSA-N
MW252.27 g/mol
LogP0.05
Rot. Bonds3

About (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol

(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol (PubChem CID 99123038) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
PubChem CID99123038
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
SMILESO[C@H]1[C@@H]2OC[C@H](O2)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C13H16O5/c14-10-9-7-17-13(18-9)11(15)12(10)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11+,12-,13+/m0/s1
InChIKeyVQNKIHVRWDVCSD-CKIKVBCHSA-N
XLogP0.05
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
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
(3S,4R)-3-phenylmethoxy-6-oxabicyclo[3.2.1]octane-2,4-diol
CID 70920304
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
(1S,4R,5R,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 11198091
(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 100925390
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The IUPAC name of (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol (CID 99123038) is (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol.
What is the SMILES notation for (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The canonical SMILES for (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol is O[C@H]1[C@@H]2OC[C@H](O2)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The InChIKey is VQNKIHVRWDVCSD-CKIKVBCHSA-N. The full InChI is InChI=1S/C13H16O5/c14-10-9-7-17-13(18-9)11(15)12(10)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11+,12-,13+/m0/s1.
What are the key properties of (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol has a molecular weight of 252.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol is sourced from PubChem (CID 99123038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).