4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol

C27H28O5 — CID 163194289

IUPAC4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol
SMILESOc1ccc(/C=C/C[C@H]2C[C@H]([C@@H](O)c3ccc(O)cc3)CO[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28O5/c28-23-10-4-18(5-11-23)2-1-3-21-16-22(26(31)19-6-12-24(29)13-7-19)17-32-27(21)20-8-14-25(30)15-9-20/h1-2,4-15,21-22,26-31H,3,16-17H2/b2-1+/t21-,22-,26-,27+/m0/s1
InChIKeyJFEPBHGKNWISIN-VGTORZDTSA-N
MW432.52 g/mol
LogP5.33
Rot. Bonds6

About 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol

4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol (PubChem CID 163194289) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol
PubChem CID163194289
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol
SMILESOc1ccc(/C=C/C[C@H]2C[C@H]([C@@H](O)c3ccc(O)cc3)CO[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28O5/c28-23-10-4-18(5-11-23)2-1-3-21-16-22(26(31)19-6-12-24(29)13-7-19)17-32-27(21)20-8-14-25(30)15-9-20/h1-2,4-15,21-22,26-31H,3,16-17H2/b2-1+/t21-,22-,26-,27+/m0/s1
InChIKeyJFEPBHGKNWISIN-VGTORZDTSA-N
XLogP5.33
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)-[6-(3,4-dimethoxyphenyl)-5-[3-(3,4-dimethoxyphenyl)prop-2-enyl]oxan-3-yl]methanol
CID 162920331
(R)-(3,4-dimethoxyphenyl)-[(3R,5R,6R)-6-(3,4-dimethoxyphenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enyl]oxan-3-yl]methanol
CID 73349111
(R)-[(3R,5S,6S)-5-[(E)-3-(3-fluorophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
CID 71817363
4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol
CID 162857336
4-[(2R,3S,4R)-3-(hydroxymethyl)-4-[(4-hydroxyphenyl)-methoxymethyl]oxolan-2-yl]phenol
CID 42639502
4-[(2R,3S,4R)-3-(hydroxymethyl)-4-[(R)-(4-hydroxyphenyl)-methoxymethyl]oxolan-2-yl]phenol
CID 163186605
4-[3-(hydroxymethyl)-4-[(4-hydroxyphenyl)-methoxymethyl]oxolan-2-yl]phenol
CID 56682952
4-[[(3R,4S,5R)-4-(hydroxymethyl)-5-(4-hydroxyphenyl)oxolan-3-yl]methyl]phenol
CID 57328685
(4-chlorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826660
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
4-[(E)-2-[2,3-bis(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenol
CID 102321408
1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one
CID 122179246

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol?
The IUPAC name of 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol (CID 163194289) is 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol?
The canonical SMILES for 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol is Oc1ccc(/C=C/C[C@H]2C[C@H]([C@@H](O)c3ccc(O)cc3)CO[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol?
The InChIKey is JFEPBHGKNWISIN-VGTORZDTSA-N. The full InChI is InChI=1S/C27H28O5/c28-23-10-4-18(5-11-23)2-1-3-21-16-22(26(31)19-6-12-24(29)13-7-19)17-32-27(21)20-8-14-25(30)15-9-20/h1-2,4-15,21-22,26-31H,3,16-17H2/b2-1+/t21-,22-,26-,27+/m0/s1.
What are the key properties of 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol?
4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol has a molecular weight of 432.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2S,3S,5S)-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)oxan-3-yl]prop-1-enyl]phenol is sourced from PubChem (CID 163194289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).