(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one

C16H22O3 — CID 54751879

IUPAC(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one
SMILESCC[C@@H]1Oc2ccccc2C(=O)[C@H]1[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H22O3/c1-5-11-13(15(18)16(2,3)4)14(17)10-8-6-7-9-12(10)19-11/h6-9,11,13,15,18H,5H2,1-4H3/t11-,13-,15+/m0/s1
InChIKeyQOJWGXBAALZBCU-CORIIIEPSA-N
MW262.35 g/mol
LogP3.06
Rot. Bonds2

About (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one

(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one (PubChem CID 54751879) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one
PubChem CID54751879
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one
SMILESCC[C@@H]1Oc2ccccc2C(=O)[C@H]1[C@@H](O)C(C)(C)C
InChIInChI=1S/C16H22O3/c1-5-11-13(15(18)16(2,3)4)14(17)10-8-6-7-9-12(10)19-11/h6-9,11,13,15,18H,5H2,1-4H3/t11-,13-,15+/m0/s1
InChIKeyQOJWGXBAALZBCU-CORIIIEPSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
CID 90988850
(2R,3R)-3-(tert-butylamino)-2-phenyl-2,3-dihydrochromen-4-one
CID 14595238
methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
CID 23465660
3-(tert-butylamino)-2-phenyl-2,3-dihydrochromen-4-one;hydrochloride
CID 134106831
2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
CID 70574721
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
2-hydroxy-3-(3-oxo-1-phenylbutyl)-2,3-dihydrochromen-4-one
CID 126963599
2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465793
2-[(3-oxo-1-benzofuran-2-yl)amino]acetic acid
CID 162972312
2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
CID 68674193
3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
CID 23465620
2-(2-hydroxybutyl)-2,3-dihydrochromen-4-one
CID 23513119

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one (CID 54751879) is (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one is CC[C@@H]1Oc2ccccc2C(=O)[C@H]1[C@@H](O)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one?
The InChIKey is QOJWGXBAALZBCU-CORIIIEPSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-11-13(15(18)16(2,3)4)14(17)10-8-6-7-9-12(10)19-11/h6-9,11,13,15,18H,5H2,1-4H3/t11-,13-,15+/m0/s1.
What are the key properties of (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one?
(2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one has a molecular weight of 262.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 54751879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).