[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate

C18H24O6 — CID 23748763

IUPAC[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate
SMILESC=C(COC)C(=O)CC[C@H](OC(C)=O)c1cccc(OCCO)c1
InChIInChI=1S/C18H24O6/c1-13(12-22-3)17(21)7-8-18(24-14(2)20)15-5-4-6-16(11-15)23-10-9-19/h4-6,11,18-19H,1,7-10,12H2,2-3H3/t18-/m0/s1
InChIKeyUYPRISJMQWSAMC-SFHVURJKSA-N
MW336.38 g/mol
LogP2.21
Rot. Bonds11

About [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate

[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate (PubChem CID 23748763) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate
PubChem CID23748763
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate
SMILESC=C(COC)C(=O)CC[C@H](OC(C)=O)c1cccc(OCCO)c1
InChIInChI=1S/C18H24O6/c1-13(12-22-3)17(21)7-8-18(24-14(2)20)15-5-4-6-16(11-15)23-10-9-19/h4-6,11,18-19H,1,7-10,12H2,2-3H3/t18-/m0/s1
InChIKeyUYPRISJMQWSAMC-SFHVURJKSA-N
XLogP2.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate
CID 23975112
[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate
CID 23919134
(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
CID 23892783
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23749966
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
cumene;2-methoxyethoxybenzene;2-phenoxyethanol
CID 160957770
2-(3-methoxyphenoxy)acetic acid;2-(3-methoxyphenoxy)ethanol;oxolane
CID 158012551
1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
CID 92931897
[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23808165
[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate
CID 90475439

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate?
The IUPAC name of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate (CID 23748763) is [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate.
What is the SMILES notation for [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate?
The canonical SMILES for [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate is C=C(COC)C(=O)CC[C@H](OC(C)=O)c1cccc(OCCO)c1.
What is the InChIKey of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate?
The InChIKey is UYPRISJMQWSAMC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24O6/c1-13(12-22-3)17(21)7-8-18(24-14(2)20)15-5-4-6-16(11-15)23-10-9-19/h4-6,11,18-19H,1,7-10,12H2,2-3H3/t18-/m0/s1.
What are the key properties of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate?
[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate has a molecular weight of 336.38 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate is sourced from PubChem (CID 23748763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).