ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate

C20H26O6 — CID 72946785

IUPACethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate
SMILESCCOC(=O)Cc1cc(O)cc2oc(CCCCC[C@H](C)O)cc(=O)c12
InChIInChI=1S/C20H26O6/c1-3-25-19(24)10-14-9-15(22)11-18-20(14)17(23)12-16(26-18)8-6-4-5-7-13(2)21/h9,11-13,21-22H,3-8,10H2,1-2H3/t13-/m0/s1
InChIKeyNRXGHYGIYHFZNK-ZDUSSCGKSA-N
MW362.42 g/mol
LogP3.09
Rot. Bonds9

About ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate

ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate (PubChem CID 72946785) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate
PubChem CID72946785
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Nameethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate
SMILESCCOC(=O)Cc1cc(O)cc2oc(CCCCC[C@H](C)O)cc(=O)c12
InChIInChI=1S/C20H26O6/c1-3-25-19(24)10-14-9-15(22)11-18-20(14)17(23)12-16(26-18)8-6-4-5-7-13(2)21/h9,11-13,21-22H,3-8,10H2,1-2H3/t13-/m0/s1
InChIKeyNRXGHYGIYHFZNK-ZDUSSCGKSA-N
XLogP3.09
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromen-4-one
CID 14524536
ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate
CID 163044993
7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one
CID 10824421
5,7-dihydroxy-2-[(Z)-pentadec-10-enyl]chromen-4-one
CID 166634856
ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
CID 139121434
ethyl 3-(5-hydroxy-1-benzofuran-2-yl)propanoate
CID 23074286
ethyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 118437547
5,7-dihydroxy-6-methyl-2-[(Z)-pentadec-10-enyl]chromen-4-one
CID 166627072
ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196
2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one
CID 135353761
4-hydroxy-6-(6-hydroxy-5-methylheptyl)-3-methylpyran-2-one
CID 163041381
methyl 2-[2-(5-chloro-2,3-dimethoxyphenyl)-7-hydroxy-4-oxochromen-5-yl]acetate
CID 155811199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate?
The IUPAC name of ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate (CID 72946785) is ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate.
What is the SMILES notation for ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate?
The canonical SMILES for ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate is CCOC(=O)Cc1cc(O)cc2oc(CCCCC[C@H](C)O)cc(=O)c12.
What is the InChIKey of ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate?
The InChIKey is NRXGHYGIYHFZNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26O6/c1-3-25-19(24)10-14-9-15(22)11-18-20(14)17(23)12-16(26-18)8-6-4-5-7-13(2)21/h9,11-13,21-22H,3-8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate?
ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate has a molecular weight of 362.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate is sourced from PubChem (CID 72946785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).