8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one

C14H14O5 — CID 20609319

IUPAC8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
SMILESCOc1cc(O)c2c(=O)oc(C(C)C(C)=O)cc2c1
InChIInChI=1S/C14H14O5/c1-7(8(2)15)12-5-9-4-10(18-3)6-11(16)13(9)14(17)19-12/h4-7,16H,1-3H3
InChIKeySVCQEBBLBLGJOF-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.20
Rot. Bonds3

About 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one

8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one (PubChem CID 20609319) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
PubChem CID20609319
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one
SMILESCOc1cc(O)c2c(=O)oc(C(C)C(C)=O)cc2c1
InChIInChI=1S/C14H14O5/c1-7(8(2)15)12-5-9-4-10(18-3)6-11(16)13(9)14(17)19-12/h4-7,16H,1-3H3
InChIKeySVCQEBBLBLGJOF-UHFFFAOYSA-N
XLogP2.20
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
CID 45359353
S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
CID 139606258
8-hydroxy-3-(hydroxymethyl)-6-(114C)methoxyisochromen-1-one
CID 10376324
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-hydroxy-2-(8-hydroxy-6-methoxy-1-oxoisochromen-4-yl)acetic acid
CID 162815229
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
CID 102304306
2,4-bis(2-hydroxy-4-methoxyphenyl)pentan-3-one
CID 151498938
4-hydroxy-5,7-dimethoxynaphthalene-2-carboxylic acid
CID 73013811
2,4-dihydroxy-6-methoxy-13-methyl-12,14-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3,5,7,9-pentaen-15-one
CID 10108140
3-[(2R)-2-hydroxypropyl]-6,8-dimethoxynaphthalen-1-ol
CID 10445415

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one?
The IUPAC name of 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one (CID 20609319) is 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one.
What is the SMILES notation for 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one?
The canonical SMILES for 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one is COc1cc(O)c2c(=O)oc(C(C)C(C)=O)cc2c1.
What is the InChIKey of 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one?
The InChIKey is SVCQEBBLBLGJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-7(8(2)15)12-5-9-4-10(18-3)6-11(16)13(9)14(17)19-12/h4-7,16H,1-3H3.
What are the key properties of 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one?
8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one has a molecular weight of 262.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-methoxy-3-(3-oxobutan-2-yl)isochromen-1-one is sourced from PubChem (CID 20609319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).