ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate

C18H24O5 — CID 14541235

IUPACethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCc2cc(C(C)=O)c(O)cc2O1
InChIInChI=1S/C18H24O5/c1-3-22-18(21)7-5-4-6-14-9-8-13-10-15(12(2)19)16(20)11-17(13)23-14/h10-11,14,20H,3-9H2,1-2H3
InChIKeyJAXWVRWVPXGHBK-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.41
Rot. Bonds7

About ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate

ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate (PubChem CID 14541235) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate
PubChem CID14541235
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate
SMILESCCOC(=O)CCCCC1CCc2cc(C(C)=O)c(O)cc2O1
InChIInChI=1S/C18H24O5/c1-3-22-18(21)7-5-4-6-14-9-8-13-10-15(12(2)19)16(20)11-17(13)23-14/h10-11,14,20H,3-9H2,1-2H3
InChIKeyJAXWVRWVPXGHBK-UHFFFAOYSA-N
XLogP3.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 129390994
ethyl 6-acetyl-7-[5-(4-acetyl-3-hydroxyphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 54541182
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
ethane;ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate;propane
CID 142101154
ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
CID 57228194
diethyl hexanedioate
CID 160747628
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 138319732
6-methoxy-7-methyl-2-propyl-3,4-dihydro-2H-chromene
CID 139973361
1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CID 10036992

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate?
The IUPAC name of ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate (CID 14541235) is ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate.
What is the SMILES notation for ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate?
The canonical SMILES for ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate is CCOC(=O)CCCCC1CCc2cc(C(C)=O)c(O)cc2O1.
What is the InChIKey of ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate?
The InChIKey is JAXWVRWVPXGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-22-18(21)7-5-4-6-14-9-8-13-10-15(12(2)19)16(20)11-17(13)23-14/h10-11,14,20H,3-9H2,1-2H3.
What are the key properties of ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate?
ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate has a molecular weight of 320.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-acetyl-7-hydroxy-3,4-dihydro-2H-chromen-2-yl)pentanoate is sourced from PubChem (CID 14541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).