(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile

C13H15NO4 — CID 12002844

IUPAC(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
SMILESN#C[C@@H]1CO[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO4/c14-6-10-8-18-13(12(16)11(10)15)17-7-9-4-2-1-3-5-9/h1-5,10-13,15-16H,7-8H2/t10-,11-,12+,13+/m1/s1
InChIKeyNOASZWPQLFNEJB-NDBYEHHHSA-N
MW249.27 g/mol
LogP0.42
Rot. Bonds3

About (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile

(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile (PubChem CID 12002844) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
PubChem CID12002844
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
SMILESN#C[C@@H]1CO[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H15NO4/c14-6-10-8-18-13(12(16)11(10)15)17-7-9-4-2-1-3-5-9/h1-5,10-13,15-16H,7-8H2/t10-,11-,12+,13+/m1/s1
InChIKeyNOASZWPQLFNEJB-NDBYEHHHSA-N
XLogP0.42
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
CID 125469481
2-(4,5-dihydroxy-6-phenylmethoxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 155889463
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(3R,4S,5S,6R)-2-phenylmethoxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163193773
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
(4aS,7S,8S,8aR)-1,4-diphenyl-7-phenylmethoxy-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-8-ol
CID 15851190
(4aR,7S,8R,8aS)-1,4-diphenyl-7-phenylmethoxy-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-8-ol
CID 15851191
(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione
CID 101223208
(2R,3R,4R,5R)-2-phenylmethoxy-5-(sulfanylmethyl)oxolane-3,4-diol
CID 56839704
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile?
The IUPAC name of (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile (CID 12002844) is (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile.
What is the SMILES notation for (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile?
The canonical SMILES for (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile is N#C[C@@H]1CO[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile?
The InChIKey is NOASZWPQLFNEJB-NDBYEHHHSA-N. The full InChI is InChI=1S/C13H15NO4/c14-6-10-8-18-13(12(16)11(10)15)17-7-9-4-2-1-3-5-9/h1-5,10-13,15-16H,7-8H2/t10-,11-,12+,13+/m1/s1.
What are the key properties of (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile?
(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile is sourced from PubChem (CID 12002844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).