[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C27H26O11 — CID 58413419

IUPAC[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2CC3(O)CC(OC(=O)/C=C/c4ccc(OC)c(O)c4)C2OC3=O)cc1O
InChIInChI=1S/C27H26O11/c1-34-19-7-3-15(11-17(19)28)5-9-23(30)36-21-13-27(33)14-22(25(21)38-26(27)32)37-24(31)10-6-16-4-8-20(35-2)18(29)12-16/h3-12,21-22,25,28-29,33H,13-14H2,1-2H3/b9-5+,10-6+
InChIKeyIXGMTZKOYVDAQT-NXZHAISVSA-N
MW526.49 g/mol
LogP2.12
Rot. Bonds8

About [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 58413419) has the molecular formula C27H26O11 and a molecular weight of 526.49 g/mol. Its IUPAC name is [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID58413419
Molecular FormulaC27H26O11
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC2CC3(O)CC(OC(=O)/C=C/c4ccc(OC)c(O)c4)C2OC3=O)cc1O
InChIInChI=1S/C27H26O11/c1-34-19-7-3-15(11-17(19)28)5-9-23(30)36-21-13-27(33)14-22(25(21)38-26(27)32)37-24(31)10-6-16-4-8-20(35-2)18(29)12-16/h3-12,21-22,25,28-29,33H,13-14H2,1-2H3/b9-5+,10-6+
InChIKeyIXGMTZKOYVDAQT-NXZHAISVSA-N
XLogP2.12
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,4R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 123908502
[(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132502624
[(1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102210472
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
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
(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
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
[(1R,3R,4R,5R)-1,3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 132820707
(1S,3S,4R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 102178107
[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163193144
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 58413419) is [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC2CC3(O)CC(OC(=O)/C=C/c4ccc(OC)c(O)c4)C2OC3=O)cc1O.
What is the InChIKey of [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is IXGMTZKOYVDAQT-NXZHAISVSA-N. The full InChI is InChI=1S/C27H26O11/c1-34-19-7-3-15(11-17(19)28)5-9-23(30)36-21-13-27(33)14-22(25(21)38-26(27)32)37-24(31)10-6-16-4-8-20(35-2)18(29)12-16/h3-12,21-22,25,28-29,33H,13-14H2,1-2H3/b9-5+,10-6+.
What are the key properties of [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 526.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-7-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 58413419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).