(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile

C19H15NO2 — CID 100979716

IUPAC(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC[C@H]2COc3ccccc3[C@@H]12
InChIInChI=1S/C19H15NO2/c20-10-16-18-14(11-21-17-9-5-4-8-15(17)18)12-22-19(16)13-6-2-1-3-7-13/h1-9,14,18H,11-12H2/t14-,18+/m1/s1
InChIKeyFWHPLXLJEQIMAU-KDOFPFPSSA-N
MW289.33 g/mol
LogP3.74
Rot. Bonds1

About (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile

(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile (PubChem CID 100979716) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile.

Molecular Properties

Compound Name(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile
PubChem CID100979716
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile
SMILESN#CC1=C(c2ccccc2)OC[C@H]2COc3ccccc3[C@@H]12
InChIInChI=1S/C19H15NO2/c20-10-16-18-14(11-21-17-9-5-4-8-15(17)18)12-22-19(16)13-6-2-1-3-7-13/h1-9,14,18H,11-12H2/t14-,18+/m1/s1
InChIKeyFWHPLXLJEQIMAU-KDOFPFPSSA-N
XLogP3.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile
CID 10685759
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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile?
The IUPAC name of (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile (CID 100979716) is (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile.
What is the SMILES notation for (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile?
The canonical SMILES for (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile is N#CC1=C(c2ccccc2)OC[C@H]2COc3ccccc3[C@@H]12.
What is the InChIKey of (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile?
The InChIKey is FWHPLXLJEQIMAU-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H15NO2/c20-10-16-18-14(11-21-17-9-5-4-8-15(17)18)12-22-19(16)13-6-2-1-3-7-13/h1-9,14,18H,11-12H2/t14-,18+/m1/s1.
What are the key properties of (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile?
(4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-2-phenyl-4,4a,5,10b-tetrahydropyrano[3,4-c]chromene-1-carbonitrile is sourced from PubChem (CID 100979716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).