(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile

C17H19NO4 — CID 67947826

IUPAC(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2CCCC2=O)[C@@H]1O
InChIInChI=1S/C17H19NO4/c1-17(2)16(20)15(21-14-5-3-4-12(14)19)11-8-10(9-18)6-7-13(11)22-17/h6-8,14-16,20H,3-5H2,1-2H3/t14?,15-,16+/m1/s1
InChIKeyCAYZAGPHZNIMGM-JAIYHHTPSA-N
MW301.34 g/mol
LogP2.27
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile (PubChem CID 67947826) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
PubChem CID67947826
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2CCCC2=O)[C@@H]1O
InChIInChI=1S/C17H19NO4/c1-17(2)16(20)15(21-14-5-3-4-12(14)19)11-8-10(9-18)6-7-13(11)22-17/h6-8,14-16,20H,3-5H2,1-2H3/t14?,15-,16+/m1/s1
InChIKeyCAYZAGPHZNIMGM-JAIYHHTPSA-N
XLogP2.27
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile (CID 67947826) is (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2CCCC2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is CAYZAGPHZNIMGM-JAIYHHTPSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2)16(20)15(21-14-5-3-4-12(14)19)11-8-10(9-18)6-7-13(11)22-17/h6-8,14-16,20H,3-5H2,1-2H3/t14?,15-,16+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 301.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 67947826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).