6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione

C17H18O7 — CID 15082047

IUPAC6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
SMILESCOC1=C(CC(C)=O)C(=O)c2c(OC)c(CO)cc(OC)c2C1=O
InChIInChI=1S/C17H18O7/c1-8(19)5-10-14(20)13-12(15(21)17(10)24-4)11(22-2)6-9(7-18)16(13)23-3/h6,18H,5,7H2,1-4H3
InChIKeyWCOYFXULLSRJJT-UHFFFAOYSA-N
MW334.32 g/mol
LogP1.45
Rot. Bonds6

About 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione

6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione (PubChem CID 15082047) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
PubChem CID15082047
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
SMILESCOC1=C(CC(C)=O)C(=O)c2c(OC)c(CO)cc(OC)c2C1=O
InChIInChI=1S/C17H18O7/c1-8(19)5-10-14(20)13-12(15(21)17(10)24-4)11(22-2)6-9(7-18)16(13)23-3/h6,18H,5,7H2,1-4H3
InChIKeyWCOYFXULLSRJJT-UHFFFAOYSA-N
XLogP1.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 164619101
6-carboxy-2,4-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-olate
CID 102514981
[2-(hydroxymethyl)-3,4,5-trimethoxyphenyl]methanol
CID 71399833
3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
CID 11119876
(1,4-dimethoxy-3-methylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
CID 160859326
[2-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methanol
CID 44578876
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
(2-bromo-3-ethyl-5,6-dimethoxyphenyl)methanol
CID 84714156
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
(1,4-dimethoxy-3-methylsulfanylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
CID 159541099
4-(hydroxymethyl)-2,6-dimethoxybenzene-1,3-diol
CID 149144682
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
The IUPAC name of 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione (CID 15082047) is 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
The canonical SMILES for 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione is COC1=C(CC(C)=O)C(=O)c2c(OC)c(CO)cc(OC)c2C1=O.
What is the InChIKey of 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
The InChIKey is WCOYFXULLSRJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7/c1-8(19)5-10-14(20)13-12(15(21)17(10)24-4)11(22-2)6-9(7-18)16(13)23-3/h6,18H,5,7H2,1-4H3.
What are the key properties of 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione?
6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione has a molecular weight of 334.32 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2,5,8-trimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione is sourced from PubChem (CID 15082047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).