(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile

C16H18N2O4 — CID 22844947

IUPAC(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
SMILESC[C@@H]1COC(=O)N1[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H18N2O4/c1-9-8-21-15(20)18(9)13-11-6-10(7-17)4-5-12(11)22-16(2,3)14(13)19/h4-6,9,13-14,19H,8H2,1-3H3/t9-,13+,14-/m1/s1
InChIKeyHDAJLCXFCVLZEU-BIGNPOOSSA-N
MW302.33 g/mol
LogP1.97
Rot. Bonds1

About (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22844947) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
PubChem CID22844947
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
SMILESC[C@@H]1COC(=O)N1[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H18N2O4/c1-9-8-21-15(20)18(9)13-11-6-10(7-17)4-5-12(11)22-16(2,3)14(13)19/h4-6,9,13-14,19H,8H2,1-3H3/t9-,13+,14-/m1/s1
InChIKeyHDAJLCXFCVLZEU-BIGNPOOSSA-N
XLogP1.97
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile (CID 22844947) is (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile is C[C@@H]1COC(=O)N1[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is HDAJLCXFCVLZEU-BIGNPOOSSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-8-21-15(20)18(9)13-11-6-10(7-17)4-5-12(11)22-16(2,3)14(13)19/h4-6,9,13-14,19H,8H2,1-3H3/t9-,13+,14-/m1/s1.
What are the key properties of (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22844947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).