4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one

C14H14O6 — CID 10934753

IUPAC4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(C3OCCO3)cc(=O)oc2c1
InChIInChI=1S/C14H14O6/c1-16-8-5-10(17-2)13-9(14-18-3-4-19-14)7-12(15)20-11(13)6-8/h5-7,14H,3-4H2,1-2H3
InChIKeyFTOBMPWQKZRFOD-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.86
Rot. Bonds3

About 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one

4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one (PubChem CID 10934753) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one
PubChem CID10934753
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one
SMILESCOc1cc(OC)c2c(C3OCCO3)cc(=O)oc2c1
InChIInChI=1S/C14H14O6/c1-16-8-5-10(17-2)13-9(14-18-3-4-19-14)7-12(15)20-11(13)6-8/h5-7,14H,3-4H2,1-2H3
InChIKeyFTOBMPWQKZRFOD-UHFFFAOYSA-N
XLogP1.86
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
carbon monoxide;2-(2-chloro-3,5-dimethoxyphenyl)-1,3-dioxolane;chromium
CID 11485819
(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
CID 142122957
5-methoxy-4-methyl-7-prop-2-enoxychromen-2-one
CID 12900454
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
5-[2-(4-hydroxyphenyl)ethenyl]-4,7-dimethoxychromen-2-one
CID 54261202
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
4,5,7-trimethoxy-3-(4-methoxyphenyl)chromen-2-one
CID 631155
2-(3-bromo-5-methoxyphenyl)-1,3-dioxolane
CID 138376231
6-hydroxy-1,3,5,7-tetramethoxyxanthen-9-one
CID 102460794
2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron
CID 87386931

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one (CID 10934753) is 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one is COc1cc(OC)c2c(C3OCCO3)cc(=O)oc2c1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one?
The InChIKey is FTOBMPWQKZRFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-16-8-5-10(17-2)13-9(14-18-3-4-19-14)7-12(15)20-11(13)6-8/h5-7,14H,3-4H2,1-2H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one?
4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one has a molecular weight of 278.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-5,7-dimethoxychromen-2-one is sourced from PubChem (CID 10934753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).