[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate

C17H22O8 — CID 77395583

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C17H22O8/c1-2-23-11-6-3-10(4-7-11)5-8-13(19)25-17-16(22)15(21)14(20)12(9-18)24-17/h3-8,12,14-18,20-22H,2,9H2,1H3
InChIKeyVRDATCGSDLOVSK-UHFFFAOYSA-N
MW354.36 g/mol
LogP-0.56
Rot. Bonds6

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 77395583) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID77395583
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C17H22O8/c1-2-23-11-6-3-10(4-7-11)5-8-13(19)25-17-16(22)15(21)14(20)12(9-18)24-17/h3-8,12,14-18,20-22H,2,9H2,1H3
InChIKeyVRDATCGSDLOVSK-UHFFFAOYSA-N
XLogP-0.56
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 163066711
[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 163038754
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132533079
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163009987
(Z)-3-(4-methoxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid
CID 14464662
(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
CID 139077109

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate (CID 77395583) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is VRDATCGSDLOVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-2-23-11-6-3-10(4-7-11)5-8-13(19)25-17-16(22)15(21)14(20)12(9-18)24-17/h3-8,12,14-18,20-22H,2,9H2,1H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 354.36 g/mol, XLogP of -0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 77395583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).