3,4,5-trimethoxychromen-2-one

C12H12O5 — CID 19930053

IUPAC3,4,5-trimethoxychromen-2-one
SMILESCOc1c(OC)c2c(OC)cccc2oc1=O
InChIInChI=1S/C12H12O5/c1-14-7-5-4-6-8-9(7)10(15-2)11(16-3)12(13)17-8/h4-6H,1-3H3
InChIKeySPSQPEZRSZITNS-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.82
Rot. Bonds3

About 3,4,5-trimethoxychromen-2-one

3,4,5-trimethoxychromen-2-one (PubChem CID 19930053) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3,4,5-trimethoxychromen-2-one.

Molecular Properties

Compound Name3,4,5-trimethoxychromen-2-one
PubChem CID19930053
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3,4,5-trimethoxychromen-2-one
SMILESCOc1c(OC)c2c(OC)cccc2oc1=O
InChIInChI=1S/C12H12O5/c1-14-7-5-4-6-8-9(7)10(15-2)11(16-3)12(13)17-8/h4-6H,1-3H3
InChIKeySPSQPEZRSZITNS-UHFFFAOYSA-N
XLogP1.82
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
1,2-bis(5-methoxy-2-oxochromen-3-yl)ethane-1,2-dione
CID 87234772
3-chloro-5-methoxychromen-2-one
CID 165356903
[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
CID 19929006
9-methoxy-7,8-diphenylnaphtho[2,1-c]chromen-6-one
CID 166440625
5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 18761939
5-methoxy-4-methylchromen-2-one
CID 11286956
2-(2,3-dimethoxyphenyl)-3-hydroxy-5-methoxychromen-4-one
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1-hydroxy-3,4,8-trimethoxyxanthen-9-one
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2-amino-5-methoxychromen-4-one
CID 134860119

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxychromen-2-one?
The IUPAC name of 3,4,5-trimethoxychromen-2-one (CID 19930053) is 3,4,5-trimethoxychromen-2-one.
What is the SMILES notation for 3,4,5-trimethoxychromen-2-one?
The canonical SMILES for 3,4,5-trimethoxychromen-2-one is COc1c(OC)c2c(OC)cccc2oc1=O.
What is the InChIKey of 3,4,5-trimethoxychromen-2-one?
The InChIKey is SPSQPEZRSZITNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-14-7-5-4-6-8-9(7)10(15-2)11(16-3)12(13)17-8/h4-6H,1-3H3.
What are the key properties of 3,4,5-trimethoxychromen-2-one?
3,4,5-trimethoxychromen-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxychromen-2-one is sourced from PubChem (CID 19930053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).