(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate

C18H22O8 — CID 162924401

IUPAC(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2C(C)OC(O)C(OC(C)=O)C2O)cc1
InChIInChI=1S/C18H22O8/c1-10-16(15(21)17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3
InChIKeyGWYPCEPXZGWZNI-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.65
Rot. Bonds5

About (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate

(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 162924401) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID162924401
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC2C(C)OC(O)C(OC(C)=O)C2O)cc1
InChIInChI=1S/C18H22O8/c1-10-16(15(21)17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3
InChIKeyGWYPCEPXZGWZNI-UHFFFAOYSA-N
XLogP0.65
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-2-[[(1S,2S,4S,5S,6R,10R)-10-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 162835147
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
[(2R,3R,4R,5S,6S)-4-acetyloxy-6-cyclopentyl-2,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162887714
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate (CID 162924401) is (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC2C(C)OC(O)C(OC(C)=O)C2O)cc1.
What is the InChIKey of (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GWYPCEPXZGWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-10-16(15(21)17(18(22)24-10)25-11(2)19)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3.
What are the key properties of (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate?
(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 366.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162924401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).