(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile

C22H28N2O5 — CID 88512556

IUPAC(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCC(C)CO/C(=C/N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)COCC=C=O
InChIInChI=1S/C22H28N2O5/c1-15(2)13-28-17(14-27-9-5-8-25)12-24-20-18-10-16(11-23)6-7-19(18)29-22(3,4)21(20)26/h5-7,10,12,15,20-21,24,26H,9,13-14H2,1-4H3/b17-12+/t20-,21+/m0/s1
InChIKeyVFTLOQBIMYHYHG-WJTFXVHJSA-N
MW400.48 g/mol
LogP2.64
Rot. Bonds9

About (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 88512556) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
PubChem CID88512556
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
SMILESCC(C)CO/C(=C/N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)COCC=C=O
InChIInChI=1S/C22H28N2O5/c1-15(2)13-28-17(14-27-9-5-8-25)12-24-20-18-10-16(11-23)6-7-19(18)29-22(3,4)21(20)26/h5-7,10,12,15,20-21,24,26H,9,13-14H2,1-4H3/b17-12+/t20-,21+/m0/s1
InChIKeyVFTLOQBIMYHYHG-WJTFXVHJSA-N
XLogP2.64
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile (CID 88512556) is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile is CC(C)CO/C(=C/N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)COCC=C=O.
What is the InChIKey of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is VFTLOQBIMYHYHG-WJTFXVHJSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15(2)13-28-17(14-27-9-5-8-25)12-24-20-18-10-16(11-23)6-7-19(18)29-22(3,4)21(20)26/h5-7,10,12,15,20-21,24,26H,9,13-14H2,1-4H3/b17-12+/t20-,21+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[[(E)-2-(2-methylpropoxy)-3-(3-oxoprop-2-enoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 88512556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).