5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol

C19H20O5 — CID 89014921

IUPAC5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
SMILESCOc1cc(/C=C\c2ccc(C3CO3)c(O)c2)cc(CO)c1CO
InChIInChI=1S/C19H20O5/c1-23-18-8-13(6-14(9-20)16(18)10-21)3-2-12-4-5-15(17(22)7-12)19-11-24-19/h2-8,19-22H,9-11H2,1H3/b3-2-
InChIKeyCOMABCYHSKUDOS-IHWYPQMZSA-N
MW328.36 g/mol
LogP2.63
Rot. Bonds6

About 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol

5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol (PubChem CID 89014921) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol.

Molecular Properties

Compound Name5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
PubChem CID89014921
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
SMILESCOc1cc(/C=C\c2ccc(C3CO3)c(O)c2)cc(CO)c1CO
InChIInChI=1S/C19H20O5/c1-23-18-8-13(6-14(9-20)16(18)10-21)3-2-12-4-5-15(17(22)7-12)19-11-24-19/h2-8,19-22H,9-11H2,1H3/b3-2-
InChIKeyCOMABCYHSKUDOS-IHWYPQMZSA-N
XLogP2.63
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
2-(hydroxymethyl)-4-[2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]phenol
CID 123931349
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
CID 118421929
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-3,5-dinitrophenyl)ethenyl]phenyl]methanol
CID 123748761
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
CID 89207407

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol?
The IUPAC name of 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol (CID 89014921) is 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol.
What is the SMILES notation for 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol?
The canonical SMILES for 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol is COc1cc(/C=C\c2ccc(C3CO3)c(O)c2)cc(CO)c1CO.
What is the InChIKey of 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol?
The InChIKey is COMABCYHSKUDOS-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H20O5/c1-23-18-8-13(6-14(9-20)16(18)10-21)3-2-12-4-5-15(17(22)7-12)19-11-24-19/h2-8,19-22H,9-11H2,1H3/b3-2-.
What are the key properties of 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol?
5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol has a molecular weight of 328.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol is sourced from PubChem (CID 89014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).