[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C16H20O8 — CID 163193144

IUPAC[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O)[C@@H]2O)cc1O
InChIInChI=1S/C16H20O8/c1-8-13(19)15(14(20)16(21)23-8)24-12(18)6-4-9-3-5-11(22-2)10(17)7-9/h3-8,13-17,19-21H,1-2H3/b6-4+/t8-,13-,14+,15+,16-/m0/s1
InChIKeyKBRVSMBFJLKDNC-JKUMDJKSSA-N
MW340.33 g/mol
LogP-0.22
Rot. Bonds4

About [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163193144) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID163193144
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O)[C@@H]2O)cc1O
InChIInChI=1S/C16H20O8/c1-8-13(19)15(14(20)16(21)23-8)24-12(18)6-4-9-3-5-11(22-2)10(17)7-9/h3-8,13-17,19-21H,1-2H3/b6-4+/t8-,13-,14+,15+,16-/m0/s1
InChIKeyKBRVSMBFJLKDNC-JKUMDJKSSA-N
XLogP-0.22
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.22
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

(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
[4,5-dihydroxy-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162949158
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 101157543
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333
(5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl) 3-(4-methoxyphenyl)prop-2-enoate
CID 162924401
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194138

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163193144) is [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O)[C@@H]2O)cc1O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is KBRVSMBFJLKDNC-JKUMDJKSSA-N. The full InChI is InChI=1S/C16H20O8/c1-8-13(19)15(14(20)16(21)23-8)24-12(18)6-4-9-3-5-11(22-2)10(17)7-9/h3-8,13-17,19-21H,1-2H3/b6-4+/t8-,13-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 340.33 g/mol, XLogP of -0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163193144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).