(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol

C21H24O8 — CID 153157901

IUPAC(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(/C=C/c2cc(O)cc(OC3CC(O)[C@H](O)C(CO)O3)c2)cc1O
InChIInChI=1S/C21H24O8/c1-27-18-5-4-12(8-16(18)24)2-3-13-6-14(23)9-15(7-13)28-20-10-17(25)21(26)19(11-22)29-20/h2-9,17,19-26H,10-11H2,1H3/b3-2+/t17?,19?,20?,21-/m0/s1
InChIKeyWBTRNRPCONNGMR-OBFHCZFOSA-N
MW404.42 g/mol
LogP1.48
Rot. Bonds6

About (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol

(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 153157901) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID153157901
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1ccc(/C=C/c2cc(O)cc(OC3CC(O)[C@H](O)C(CO)O3)c2)cc1O
InChIInChI=1S/C21H24O8/c1-27-18-5-4-12(8-16(18)24)2-3-13-6-14(23)9-15(7-13)28-20-10-17(25)21(26)19(11-22)29-20/h2-9,17,19-26H,10-11H2,1H3/b3-2+/t17?,19?,20?,21-/m0/s1
InChIKeyWBTRNRPCONNGMR-OBFHCZFOSA-N
XLogP1.48
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol (CID 153157901) is (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol is COc1ccc(/C=C/c2cc(O)cc(OC3CC(O)[C@H](O)C(CO)O3)c2)cc1O.
What is the InChIKey of (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is WBTRNRPCONNGMR-OBFHCZFOSA-N. The full InChI is InChI=1S/C21H24O8/c1-27-18-5-4-12(8-16(18)24)2-3-13-6-14(23)9-15(7-13)28-20-10-17(25)21(26)19(11-22)29-20/h2-9,17,19-26H,10-11H2,1H3/b3-2+/t17?,19?,20?,21-/m0/s1.
What are the key properties of (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol?
(3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 404.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 153157901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).