(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile

C18H19NO4 — CID 15711907

IUPAC(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@]1(C)O
InChIInChI=1S/C18H19NO4/c1-17(2)18(3,21)16(22-13-6-5-12(20)9-13)14-8-11(10-19)4-7-15(14)23-17/h4,7-9,16,21H,5-6H2,1-3H3/t16-,18+/m1/s1
InChIKeyLUUDLWCEDURTDB-AEFFLSMTSA-N
MW313.35 g/mol
LogP2.78
Rot. Bonds2

About (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile

(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile (PubChem CID 15711907) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
PubChem CID15711907
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@]1(C)O
InChIInChI=1S/C18H19NO4/c1-17(2)18(3,21)16(22-13-6-5-12(20)9-13)14-8-11(10-19)4-7-15(14)23-17/h4,7-9,16,21H,5-6H2,1-3H3/t16-,18+/m1/s1
InChIKeyLUUDLWCEDURTDB-AEFFLSMTSA-N
XLogP2.78
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile?
The IUPAC name of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile (CID 15711907) is (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@]1(C)O.
What is the InChIKey of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile?
The InChIKey is LUUDLWCEDURTDB-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H19NO4/c1-17(2)18(3,21)16(22-13-6-5-12(20)9-13)14-8-11(10-19)4-7-15(14)23-17/h4,7-9,16,21H,5-6H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile?
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile has a molecular weight of 313.35 g/mol, XLogP of 2.78, 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-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile is sourced from PubChem (CID 15711907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).