[(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate

C22H30O4 — CID 59578558

IUPAC[(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@@H](C#Cc1ccc2c(c1)CCCO2)COC(=O)C(C)(C)C
InChIInChI=1S/C22H30O4/c1-21(2,3)20(23)25-15-18(26-22(4,5)6)11-9-16-10-12-19-17(14-16)8-7-13-24-19/h10,12,14,18H,7-8,13,15H2,1-6H3/t18-/m0/s1
InChIKeyAOFHIPDIIXSNCU-SFHVURJKSA-N
MW358.48 g/mol
LogP4.14
Rot. Bonds3

About [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate

[(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate (PubChem CID 59578558) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate
PubChem CID59578558
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)O[C@@H](C#Cc1ccc2c(c1)CCCO2)COC(=O)C(C)(C)C
InChIInChI=1S/C22H30O4/c1-21(2,3)20(23)25-15-18(26-22(4,5)6)11-9-16-10-12-19-17(14-16)8-7-13-24-19/h10,12,14,18H,7-8,13,15H2,1-6H3/t18-/m0/s1
InChIKeyAOFHIPDIIXSNCU-SFHVURJKSA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70823930
[(2S)-2-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 70832915
4-(3,4-dihydro-2H-chromen-6-yl)-2-methylbut-3-yn-2-amine
CID 63997289
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
4-amino-4-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethylbutanamide
CID 65297971
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
1-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxy-2-methylpropan-1-one
CID 116920405
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)-3,3-dimethylpentanoic acid
CID 62932980
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)-3,3-dimethylpentanamide
CID 62932981
2-amino-3-(3,4-dihydro-2H-chromen-6-yl)-N-methylpropanehydrazide
CID 116849113

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate (CID 59578558) is [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate is CC(C)(C)O[C@@H](C#Cc1ccc2c(c1)CCCO2)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate?
The InChIKey is AOFHIPDIIXSNCU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30O4/c1-21(2,3)20(23)25-15-18(26-22(4,5)6)11-9-16-10-12-19-17(14-16)8-7-13-24-19/h10,12,14,18H,7-8,13,15H2,1-6H3/t18-/m0/s1.
What are the key properties of [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate?
[(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate has a molecular weight of 358.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxy]but-3-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).