5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol

C28H24O7 — CID 162922054

IUPAC5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
SMILESOc1ccc([C@H]2O[C@H](c3ccc(O)cc3)[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C28H24O7/c29-19-5-1-15(2-6-19)27-25(17-9-21(31)13-22(32)10-17)26(18-11-23(33)14-24(34)12-18)28(35-27)16-3-7-20(30)8-4-16/h1-14,25-34H/t25-,26-,27+,28+/m0/s1
InChIKeyIRMTUHFNJGIEEV-YVHASNINSA-N
MW472.49 g/mol
LogP5.30
Rot. Bonds4

About 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol

5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol (PubChem CID 162922054) has the molecular formula C28H24O7 and a molecular weight of 472.49 g/mol. Its IUPAC name is 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
PubChem CID162922054
Molecular FormulaC28H24O7
Molecular Weight472.49 g/mol
Exact Mass472.15
IUPAC Name5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
SMILESOc1ccc([C@H]2O[C@H](c3ccc(O)cc3)[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C28H24O7/c29-19-5-1-15(2-6-19)27-25(17-9-21(31)13-22(32)10-17)26(18-11-23(33)14-24(34)12-18)28(35-27)16-3-7-20(30)8-4-16/h1-14,25-34H/t25-,26-,27+,28+/m0/s1
InChIKeyIRMTUHFNJGIEEV-YVHASNINSA-N
XLogP5.30
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.49
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

Epsilon-Viniferin
CID 5281728
Epsilon-viniferin, (+)-
CID 5315233
cis-Miyabenol C
CID 5388319
Delta-Viniferin
CID 10095474
(+)-3,3'-Bisdemethyltanegool
CID 44423052
3,3'-Dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl
CID 11282492
Scirpusin A
CID 21633203
Arundinin
CID 102316541
Isoarundinin I
CID 11187204
(+)-Ligballinol
CID 9796282
trans-delta-Viniferin
CID 11487842
Scirpusin B
CID 5458999

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol?
The IUPAC name of 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol (CID 162922054) is 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol.
What is the SMILES notation for 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol?
The canonical SMILES for 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol is Oc1ccc([C@H]2O[C@H](c3ccc(O)cc3)[C@@H](c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1.
What is the InChIKey of 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol?
The InChIKey is IRMTUHFNJGIEEV-YVHASNINSA-N. The full InChI is InChI=1S/C28H24O7/c29-19-5-1-15(2-6-19)27-25(17-9-21(31)13-22(32)10-17)26(18-11-23(33)14-24(34)12-18)28(35-27)16-3-7-20(30)8-4-16/h1-14,25-34H/t25-,26-,27+,28+/m0/s1.
What are the key properties of 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol?
5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol has a molecular weight of 472.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol is sourced from PubChem (CID 162922054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).