8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one

C15H16O6 — CID 45359353

IUPAC8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
SMILESCOc1cc(O)c2c(=O)oc(C[C@H](O)CC(C)=O)cc2c1
InChIInChI=1S/C15H16O6/c1-8(16)3-10(17)6-12-5-9-4-11(20-2)7-13(18)14(9)15(19)21-12/h4-5,7,10,17-18H,3,6H2,1-2H3/t10-/m1/s1
InChIKeyKOGIETXRGNNQCS-SNVBAGLBSA-N
MW292.29 g/mol
LogP1.39
Rot. Bonds5

About 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one

8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one (PubChem CID 45359353) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one.

Molecular Properties

Compound Name8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
PubChem CID45359353
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one
SMILESCOc1cc(O)c2c(=O)oc(C[C@H](O)CC(C)=O)cc2c1
InChIInChI=1S/C15H16O6/c1-8(16)3-10(17)6-12-5-9-4-11(20-2)7-13(18)14(9)15(19)21-12/h4-5,7,10,17-18H,3,6H2,1-2H3/t10-/m1/s1
InChIKeyKOGIETXRGNNQCS-SNVBAGLBSA-N
XLogP1.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Genistein
CID 5280961
Octabenzone
CID 15797
Apigenin
CID 5280443
2-Hydroxy-4-methoxybenzophenone
CID 4632
Naringenin
CID 439246
Zeranol
CID 2999413
Formononetin
CID 5280378
Daidzein
CID 5281708
Mycophenolic Acid
CID 446541
Chrysin
CID 5281607
Zearalenone
CID 5281576
Paeonol
CID 11092

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one?
The IUPAC name of 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one (CID 45359353) is 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one.
What is the SMILES notation for 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one?
The canonical SMILES for 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one is COc1cc(O)c2c(=O)oc(C[C@H](O)CC(C)=O)cc2c1.
What is the InChIKey of 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one?
The InChIKey is KOGIETXRGNNQCS-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16O6/c1-8(16)3-10(17)6-12-5-9-4-11(20-2)7-13(18)14(9)15(19)21-12/h4-5,7,10,17-18H,3,6H2,1-2H3/t10-/m1/s1.
What are the key properties of 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one?
8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one has a molecular weight of 292.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one is sourced from PubChem (CID 45359353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).