ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate

C19H28O6 — CID 163044993

IUPACethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)cc(O)c1C(=O)CCCCC[C@H](C)O
InChIInChI=1S/C19H28O6/c1-4-25-18(23)11-14-10-15(24-3)12-17(22)19(14)16(21)9-7-5-6-8-13(2)20/h10,12-13,20,22H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyDQKQRJHXGRRJAK-ZDUSSCGKSA-N
MW352.43 g/mol
LogP3.02
Rot. Bonds11

About ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate

ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate (PubChem CID 163044993) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate
PubChem CID163044993
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Nameethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC)cc(O)c1C(=O)CCCCC[C@H](C)O
InChIInChI=1S/C19H28O6/c1-4-25-18(23)11-14-10-15(24-3)12-17(22)19(14)16(21)9-7-5-6-8-13(2)20/h10,12-13,20,22H,4-9,11H2,1-3H3/t13-/m0/s1
InChIKeyDQKQRJHXGRRJAK-ZDUSSCGKSA-N
XLogP3.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.02
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

ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
CID 139121434
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
ethyl 2-[7-hydroxy-2-[(6S)-6-hydroxyheptyl]-4-oxochromen-5-yl]acetate
CID 72946785
ethyl 2-(4-methoxy-2-octanoylphenyl)acetate
CID 153405787
ethyl 2-(2-hydroxy-5-propan-2-yloxyphenyl)acetate
CID 82553048
ethyl 2-(2-decanoyl-4-hydroxyphenyl)acetate
CID 141184815
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
ethyl 2-(2-amino-5-methoxy-3-pyridinyl)acetate
CID 170599003
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate (CID 163044993) is ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate is CCOC(=O)Cc1cc(OC)cc(O)c1C(=O)CCCCC[C@H](C)O.
What is the InChIKey of ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate?
The InChIKey is DQKQRJHXGRRJAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28O6/c1-4-25-18(23)11-14-10-15(24-3)12-17(22)19(14)16(21)9-7-5-6-8-13(2)20/h10,12-13,20,22H,4-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate?
ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate has a molecular weight of 352.43 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-2-[(7S)-7-hydroxyoctanoyl]-5-methoxyphenyl]acetate is sourced from PubChem (CID 163044993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).