(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate

C28H30O9 — CID 163088271

IUPAC(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
SMILESCOc1cc(C=C(CCc2ccccc2)C(=O)OC2C(OC(C)=O)C(O)C3CC=CC2(O)O3)ccc1O
InChIInChI=1S/C28H30O9/c1-17(29)35-25-24(31)22-9-6-14-28(33,37-22)26(25)36-27(32)20(12-10-18-7-4-3-5-8-18)15-19-11-13-21(30)23(16-19)34-2/h3-8,11,13-16,22,24-26,30-31,33H,9-10,12H2,1-2H3
InChIKeySTMTUQGSCDZWSN-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.67
Rot. Bonds8

About (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate

(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate (PubChem CID 163088271) has the molecular formula C28H30O9 and a molecular weight of 510.54 g/mol. Its IUPAC name is (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate.

Molecular Properties

Compound Name(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
PubChem CID163088271
Molecular FormulaC28H30O9
Molecular Weight510.54 g/mol
Exact Mass510.19
IUPAC Name(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
SMILESCOc1cc(C=C(CCc2ccccc2)C(=O)OC2C(OC(C)=O)C(O)C3CC=CC2(O)O3)ccc1O
InChIInChI=1S/C28H30O9/c1-17(29)35-25-24(31)22-9-6-14-28(33,37-22)26(25)36-27(32)20(12-10-18-7-4-3-5-8-18)15-19-11-13-21(30)23(16-19)34-2/h3-8,11,13-16,22,24-26,30-31,33H,9-10,12H2,1-2H3
InChIKeySTMTUQGSCDZWSN-UHFFFAOYSA-N
XLogP2.67
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(1S,5R,6R,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] (2E,4R)-6-hydroxy-4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hexanoate
CID 162993832
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
[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
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
(E)-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N'-bis(2-phenylethyl)prop-2-enehydrazide
CID 102432376
[(2R,3S,4S,5S)-5-[(2R,3S,4S,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162888850

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate?
The IUPAC name of (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) is (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate.
What is the SMILES notation for (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate?
The canonical SMILES for (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate is COc1cc(C=C(CCc2ccccc2)C(=O)OC2C(OC(C)=O)C(O)C3CC=CC2(O)O3)ccc1O.
What is the InChIKey of (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate?
The InChIKey is STMTUQGSCDZWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O9/c1-17(29)35-25-24(31)22-9-6-14-28(33,37-22)26(25)36-27(32)20(12-10-18-7-4-3-5-8-18)15-19-11-13-21(30)23(16-19)34-2/h3-8,11,13-16,22,24-26,30-31,33H,9-10,12H2,1-2H3.
What are the key properties of (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate?
(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate has a molecular weight of 510.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate is sourced from PubChem (CID 163088271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).