[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C34H36O14 — CID 156602863

IUPAC[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=CC1OC(=O)C(C2COC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O2)C1O)COC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C34H36O14/c1-18(15-43-26(37)12-6-19-2-8-21(35)9-3-19)14-23-29(39)28(33(42)47-23)24-16-45-34-32(46-24)31(41)30(40)25(48-34)17-44-27(38)13-7-20-4-10-22(36)11-5-20/h2-14,23-25,28-32,34-36,39-41H,15-17H2,1H3
InChIKeyJGRYDDWQDSAPEW-UHFFFAOYSA-N
MW668.65 g/mol
LogP0.99
Rot. Bonds10

About [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 156602863) has the molecular formula C34H36O14 and a molecular weight of 668.65 g/mol. Its IUPAC name is [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID156602863
Molecular FormulaC34H36O14
Molecular Weight668.65 g/mol
Exact Mass668.21
IUPAC Name[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=CC1OC(=O)C(C2COC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O2)C1O)COC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C34H36O14/c1-18(15-43-26(37)12-6-19-2-8-21(35)9-3-19)14-23-29(39)28(33(42)47-23)24-16-45-34-32(46-24)31(41)30(40)25(48-34)17-44-27(38)13-7-20-4-10-22(36)11-5-20/h2-14,23-25,28-32,34-36,39-41H,15-17H2,1H3
InChIKeyJGRYDDWQDSAPEW-UHFFFAOYSA-N
XLogP0.99
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[3,4,5-trihydroxy-6-(4-methyl-5-oxooxolan-3-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74202884
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162853657
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101464922
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 154804568
[(2R)-3-methyl-5-oxo-2H-furan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11300294

Frequently Asked Questions

What is the IUPAC name of [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 156602863) is [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is CC(=CC1OC(=O)C(C2COC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O2)C1O)COC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is JGRYDDWQDSAPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O14/c1-18(15-43-26(37)12-6-19-2-8-21(35)9-3-19)14-23-29(39)28(33(42)47-23)24-16-45-34-32(46-24)31(41)30(40)25(48-34)17-44-27(38)13-7-20-4-10-22(36)11-5-20/h2-14,23-25,28-32,34-36,39-41H,15-17H2,1H3.
What are the key properties of [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
[7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 668.65 g/mol, XLogP of 0.99, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-dihydroxy-2-[4-hydroxy-5-[3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2-methylprop-1-enyl]-2-oxooxolan-3-yl]-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 156602863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).