ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate

C36H52O12 — CID 139121434

IUPACethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
SMILESCCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCC[C@H](O)CC.CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCC[C@H](O)CC
InChIInChI=1S/2C18H26O6/c2*1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h2*9,11,13,19-20,22H,3-8,10H2,1-2H3/t2*13-/m11/s1
InChIKeyCHRPZDQVYQWBJK-DKAPBGRZSA-N
MW676.80 g/mol
LogP5.43
Rot. Bonds20

About ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate

ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate (PubChem CID 139121434) has the molecular formula C36H52O12 and a molecular weight of 676.80 g/mol. Its IUPAC name is ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
PubChem CID139121434
Molecular FormulaC36H52O12
Molecular Weight676.80 g/mol
Exact Mass676.35
IUPAC Nameethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
SMILESCCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCC[C@H](O)CC.CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCC[C@H](O)CC
InChIInChI=1S/2C18H26O6/c2*1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h2*9,11,13,19-20,22H,3-8,10H2,1-2H3/t2*13-/m11/s1
InChIKeyCHRPZDQVYQWBJK-DKAPBGRZSA-N
XLogP5.43
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate
CID 163044993
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
ethyl 2-(3,5-dihydroxyphenyl)-10-hydroxydodecanoate
CID 174391670
ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
ethyl (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
ethyl 2-(2-decanoyl-4-hydroxyphenyl)acetate
CID 141184815
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate
CID 72946785
ethyl 9-hydroxyhexadecanoate
CID 129223650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate (CID 139121434) is ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate is CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCC[C@H](O)CC.CCOC(=O)Cc1cc(O)cc(O)c1C(=O)CCCC[C@H](O)CC.
What is the InChIKey of ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate?
The InChIKey is CHRPZDQVYQWBJK-DKAPBGRZSA-N. The full InChI is InChI=1S/2C18H26O6/c2*1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h2*9,11,13,19-20,22H,3-8,10H2,1-2H3/t2*13-/m11/s1.
What are the key properties of ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate?
ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate has a molecular weight of 676.80 g/mol, XLogP of 5.43, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate is sourced from PubChem (CID 139121434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).