[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate

C27H26O10 — CID 163185179

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1
InChIInChI=1S/C27H26O10/c28-18-7-3-15(4-8-18)1-2-16-11-20(30)13-21(12-16)36-27-25(33)24(32)23(31)22(37-27)14-35-26(34)17-5-9-19(29)10-6-17/h1-13,22-25,27-33H,14H2/b2-1+/t22-,23-,24+,25-,27-/m1/s1
InChIKeyASJOHWVDWODOPX-ODXJXHFHSA-N
MW510.50 g/mol
LogP2.02
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 163185179) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID163185179
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
SMILESO=C(OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1
InChIInChI=1S/C27H26O10/c28-18-7-3-15(4-8-18)1-2-16-11-20(30)13-21(12-16)36-27-25(33)24(32)23(31)22(37-27)14-35-26(34)17-5-9-19(29)10-6-17/h1-13,22-25,27-33H,14H2/b2-1+/t22-,23-,24+,25-,27-/m1/s1
InChIKeyASJOHWVDWODOPX-ODXJXHFHSA-N
XLogP2.02
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate with MolForge

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Related Compounds

[(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
(2S,4S,5S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163187438
(2R,3R,4R,5S,6S)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51418060
(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69245694
[3,4,5-trihydroxy-6-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl octanoate
CID 75293889
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 16681715
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[3-[2-(4-hydroxyphenyl)ethenyl]-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 69179926
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177418091
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoate
CID 155903272

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate (CID 163185179) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate is O=C(OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate?
The InChIKey is ASJOHWVDWODOPX-ODXJXHFHSA-N. The full InChI is InChI=1S/C27H26O10/c28-18-7-3-15(4-8-18)1-2-16-11-20(30)13-21(12-16)36-27-25(33)24(32)23(31)22(37-27)14-35-26(34)17-5-9-19(29)10-6-17/h1-13,22-25,27-33H,14H2/b2-1+/t22-,23-,24+,25-,27-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 510.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 163185179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).