(3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile

C14H15NO5 — CID 143348072

IUPAC(3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile
SMILESN#CC12C(OCc3ccccc3)[C@H](O)C1O[C@@H](O)C2O
InChIInChI=1S/C14H15NO5/c15-7-14-10(17)13(18)20-12(14)9(16)11(14)19-6-8-4-2-1-3-5-8/h1-5,9-13,16-18H,6H2/t9-,10?,11?,12?,13+,14?/m0/s1
InChIKeyZCQUBPMAXRCDQX-OIYBMSTKSA-N
MW277.28 g/mol
LogP-0.47
Rot. Bonds3

About (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile

(3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile (PubChem CID 143348072) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile.

Molecular Properties

Compound Name(3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile
PubChem CID143348072
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile
SMILESN#CC12C(OCc3ccccc3)[C@H](O)C1O[C@@H](O)C2O
InChIInChI=1S/C14H15NO5/c15-7-14-10(17)13(18)20-12(14)9(16)11(14)19-6-8-4-2-1-3-5-8/h1-5,9-13,16-18H,6H2/t9-,10?,11?,12?,13+,14?/m0/s1
InChIKeyZCQUBPMAXRCDQX-OIYBMSTKSA-N
XLogP-0.47
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile?
The IUPAC name of (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile (CID 143348072) is (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile.
What is the SMILES notation for (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile?
The canonical SMILES for (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile is N#CC12C(OCc3ccccc3)[C@H](O)C1O[C@@H](O)C2O.
What is the InChIKey of (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile?
The InChIKey is ZCQUBPMAXRCDQX-OIYBMSTKSA-N. The full InChI is InChI=1S/C14H15NO5/c15-7-14-10(17)13(18)20-12(14)9(16)11(14)19-6-8-4-2-1-3-5-8/h1-5,9-13,16-18H,6H2/t9-,10?,11?,12?,13+,14?/m0/s1.
What are the key properties of (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile?
(3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of -0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3,4,7-trihydroxy-6-phenylmethoxy-2-oxabicyclo[3.2.0]heptane-5-carbonitrile is sourced from PubChem (CID 143348072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).