5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one

C17H18O5 — CID 10804303

IUPAC5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(-c2cccc(CO)c2)ccc(=O)c(OC)c1OC
InChIInChI=1S/C17H18O5/c1-20-15-13(12-6-4-5-11(9-12)10-18)7-8-14(19)16(21-2)17(15)22-3/h4-9,18H,10H2,1-3H3
InChIKeyVECSCTGNYGUTFY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.23
Rot. Bonds5

About 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one

5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one (PubChem CID 10804303) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
PubChem CID10804303
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(-c2cccc(CO)c2)ccc(=O)c(OC)c1OC
InChIInChI=1S/C17H18O5/c1-20-15-13(12-6-4-5-11(9-12)10-18)7-8-14(19)16(21-2)17(15)22-3/h4-9,18H,10H2,1-3H3
InChIKeyVECSCTGNYGUTFY-UHFFFAOYSA-N
XLogP2.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(hydroxymethyl)phenyl]-2-methoxybenzoic acid
CID 53225350
2-[3-(hydroxymethyl)phenyl]-7-methoxycyclohepta-2,4,6-trien-1-one
CID 10633905
[3-(2,4-dichlorophenyl)phenyl]methanol
CID 11139638
[3-(5-tert-butyl-2-methoxyphenyl)phenyl]methanol
CID 176513454
4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 15011206
(3-methoxyphenyl)(113C)methanol
CID 11593446
[3-(2,3-dimethoxyphenyl)phenyl]methyl acetate
CID 175266062
[3-(6-methoxypyridazin-3-yl)phenyl]methanol
CID 53425314
[3-(5-methoxypyrimidin-2-yl)phenyl]methanol
CID 155039512
3-[3-(hydroxymethyl)phenyl]-5-methoxyphenol
CID 53220760
[3-(6-bromo-2-methoxyquinolin-4-yl)phenyl]methanol
CID 169292109
4-[3-(2,3,4-trimethoxyphenyl)phenyl]butan-2-amine
CID 110447690

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one (CID 10804303) is 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one is COc1c(-c2cccc(CO)c2)ccc(=O)c(OC)c1OC.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is VECSCTGNYGUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-15-13(12-6-4-5-11(9-12)10-18)7-8-14(19)16(21-2)17(15)22-3/h4-9,18H,10H2,1-3H3.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one?
5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 302.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10804303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).