[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C25H28O9 — CID 162831554

IUPAC[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H](C)O[C@H]2O)ccc1O
InChIInChI=1S/C25H28O9/c1-14-21(28)22(33-15(2)26)23(25(30)32-14)34-24(29)18(11-16-7-5-4-6-8-16)12-17-9-10-19(27)20(13-17)31-3/h4-10,12-14,21-23,25,27-28,30H,11H2,1-3H3/t14-,21+,22-,23-,25-/m1/s1
InChIKeyZKTQLOFLEMOXJI-SOBZTKAXSA-N
MW472.49 g/mol
LogP1.97
Rot. Bonds7

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

[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162831554) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID162831554
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H](C)O[C@H]2O)ccc1O
InChIInChI=1S/C25H28O9/c1-14-21(28)22(33-15(2)26)23(25(30)32-14)34-24(29)18(11-16-7-5-4-6-8-16)12-17-9-10-19(27)20(13-17)31-3/h4-10,12-14,21-23,25,27-28,30H,11H2,1-3H3/t14-,21+,22-,23-,25-/m1/s1
InChIKeyZKTQLOFLEMOXJI-SOBZTKAXSA-N
XLogP1.97
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
CID 162824736
[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate
CID 162859902
(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
CID 163088271
[(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
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate
CID 163060876
[(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)-3-acetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 14992065
[4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 167993879

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162831554) is [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=C(Cc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H](C)O[C@H]2O)ccc1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZKTQLOFLEMOXJI-SOBZTKAXSA-N. The full InChI is InChI=1S/C25H28O9/c1-14-21(28)22(33-15(2)26)23(25(30)32-14)34-24(29)18(11-16-7-5-4-6-8-16)12-17-9-10-19(27)20(13-17)31-3/h4-10,12-14,21-23,25,27-28,30H,11H2,1-3H3/t14-,21+,22-,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 472.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162831554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).