methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate

C23H28O7 — CID 16758844

IUPACmethyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate
SMILESCCCCC#CC1C=CC(Oc2ccc(C(=O)OC)cc2)C(COC(=O)OCC)O1
InChIInChI=1S/C23H28O7/c1-4-6-7-8-9-18-14-15-20(21(30-18)16-28-23(25)27-5-2)29-19-12-10-17(11-13-19)22(24)26-3/h10-15,18,20-21H,4-7,16H2,1-3H3
InChIKeySSNMLAQMLRWUHU-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.91
Rot. Bonds8

About methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate

methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate (PubChem CID 16758844) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate
PubChem CID16758844
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Namemethyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate
SMILESCCCCC#CC1C=CC(Oc2ccc(C(=O)OC)cc2)C(COC(=O)OCC)O1
InChIInChI=1S/C23H28O7/c1-4-6-7-8-9-18-14-15-20(21(30-18)16-28-23(25)27-5-2)29-19-12-10-17(11-13-19)22(24)26-3/h10-15,18,20-21H,4-7,16H2,1-3H3
InChIKeySSNMLAQMLRWUHU-UHFFFAOYSA-N
XLogP3.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate with MolForge

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Related Compounds

[6-(3,3-dimethylbut-1-ynyl)-3-ethoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]methyl ethyl carbonate
CID 16758932
methyl 4-(2-hydroxyoct-3-yn-2-yl)benzoate
CID 154930497
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 11834187
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
methyl 4-(undec-3-yn-2-ylamino)benzoate
CID 10685711
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate (CID 16758844) is methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate is CCCCC#CC1C=CC(Oc2ccc(C(=O)OC)cc2)C(COC(=O)OCC)O1.
What is the InChIKey of methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate?
The InChIKey is SSNMLAQMLRWUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-4-6-7-8-9-18-14-15-20(21(30-18)16-28-23(25)27-5-2)29-19-12-10-17(11-13-19)22(24)26-3/h10-15,18,20-21H,4-7,16H2,1-3H3.
What are the key properties of methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate?
methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate has a molecular weight of 416.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(ethoxycarbonyloxymethyl)-6-hex-1-ynyl-3,6-dihydro-2H-pyran-3-yl]oxy]benzoate is sourced from PubChem (CID 16758844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).