(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol

C26H34O6 — CID 118610081

IUPAC(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
SMILESCOc1ccc(CC2COC(c3ccc(OC)c(OC)c3)C2CC/C=C/CO)cc1OC
InChIInChI=1S/C26H34O6/c1-28-22-11-9-18(15-24(22)30-3)14-20-17-32-26(21(20)8-6-5-7-13-27)19-10-12-23(29-2)25(16-19)31-4/h5,7,9-12,15-16,20-21,26-27H,6,8,13-14,17H2,1-4H3/b7-5+
InChIKeyIYOOADILYFYCGU-FNORWQNLSA-N
MW442.55 g/mol
LogP4.60
Rot. Bonds11

About (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol

(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol (PubChem CID 118610081) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
PubChem CID118610081
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
SMILESCOc1ccc(CC2COC(c3ccc(OC)c(OC)c3)C2CC/C=C/CO)cc1OC
InChIInChI=1S/C26H34O6/c1-28-22-11-9-18(15-24(22)30-3)14-20-17-32-26(21(20)8-6-5-7-13-27)19-10-12-23(29-2)25(16-19)31-4/h5,7,9-12,15-16,20-21,26-27H,6,8,13-14,17H2,1-4H3/b7-5+
InChIKeyIYOOADILYFYCGU-FNORWQNLSA-N
XLogP4.60
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 11802711
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
(2S,3S,4S,5R,6R)-6-[4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]oxane-2,3,4,5-tetrol
CID 86575628
(2R,3S,4R,5R,6S)-2-[4-[(2R,3R,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905342
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102322385
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
CID 118606462
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
CID 170341603
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;(3S,4S)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 159825283
1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 170304943

Frequently Asked Questions

What is the IUPAC name of (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol?
The IUPAC name of (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol (CID 118610081) is (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol.
What is the SMILES notation for (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol?
The canonical SMILES for (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol is COc1ccc(CC2COC(c3ccc(OC)c(OC)c3)C2CC/C=C/CO)cc1OC.
What is the InChIKey of (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol?
The InChIKey is IYOOADILYFYCGU-FNORWQNLSA-N. The full InChI is InChI=1S/C26H34O6/c1-28-22-11-9-18(15-24(22)30-3)14-20-17-32-26(21(20)8-6-5-7-13-27)19-10-12-23(29-2)25(16-19)31-4/h5,7,9-12,15-16,20-21,26-27H,6,8,13-14,17H2,1-4H3/b7-5+.
What are the key properties of (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol?
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol has a molecular weight of 442.55 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol is sourced from PubChem (CID 118610081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).