7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one

C19H22O5 — CID 101311668

IUPAC7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one
SMILESCC(C)=CC(=O)C(Cc1c(O)ccc2ccc(=O)oc12)C(C)(C)O
InChIInChI=1S/C19H22O5/c1-11(2)9-16(21)14(19(3,4)23)10-13-15(20)7-5-12-6-8-17(22)24-18(12)13/h5-9,14,20,23H,10H2,1-4H3
InChIKeyKVUCPAUFSGZYHK-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.96
Rot. Bonds5

About 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one

7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one (PubChem CID 101311668) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one
PubChem CID101311668
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one
SMILESCC(C)=CC(=O)C(Cc1c(O)ccc2ccc(=O)oc12)C(C)(C)O
InChIInChI=1S/C19H22O5/c1-11(2)9-16(21)14(19(3,4)23)10-13-15(20)7-5-12-6-8-17(22)24-18(12)13/h5-9,14,20,23H,10H2,1-4H3
InChIKeyKVUCPAUFSGZYHK-UHFFFAOYSA-N
XLogP2.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one (CID 101311668) is 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one is CC(C)=CC(=O)C(Cc1c(O)ccc2ccc(=O)oc12)C(C)(C)O.
What is the InChIKey of 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one?
The InChIKey is KVUCPAUFSGZYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-11(2)9-16(21)14(19(3,4)23)10-13-15(20)7-5-12-6-8-17(22)24-18(12)13/h5-9,14,20,23H,10H2,1-4H3.
What are the key properties of 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one?
7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one has a molecular weight of 330.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one is sourced from PubChem (CID 101311668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).