5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one

C24H30O5 — CID 131751500

IUPAC5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
SMILESCCCCCc1cc(=O)oc2c3c(c(C(=O)C(C)CC)c(O)c12)OC(C)(C)C=C3
InChIInChI=1S/C24H30O5/c1-6-8-9-10-15-13-17(25)28-22-16-11-12-24(4,5)29-23(16)19(21(27)18(15)22)20(26)14(3)7-2/h11-14,27H,6-10H2,1-5H3
InChIKeyYBYLFVYSBOCFRD-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.64
Rot. Bonds7

About 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one

5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one (PubChem CID 131751500) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
PubChem CID131751500
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
SMILESCCCCCc1cc(=O)oc2c3c(c(C(=O)C(C)CC)c(O)c12)OC(C)(C)C=C3
InChIInChI=1S/C24H30O5/c1-6-8-9-10-15-13-17(25)28-22-16-11-12-24(4,5)29-23(16)19(21(27)18(15)22)20(26)14(3)7-2/h11-14,27H,6-10H2,1-5H3
InChIKeyYBYLFVYSBOCFRD-UHFFFAOYSA-N
XLogP5.64
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one?
The IUPAC name of 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one (CID 131751500) is 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one.
What is the SMILES notation for 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one?
The canonical SMILES for 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one is CCCCCc1cc(=O)oc2c3c(c(C(=O)C(C)CC)c(O)c12)OC(C)(C)C=C3.
What is the InChIKey of 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one?
The InChIKey is YBYLFVYSBOCFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-6-8-9-10-15-13-17(25)28-22-16-11-12-24(4,5)29-23(16)19(21(27)18(15)22)20(26)14(3)7-2/h11-14,27H,6-10H2,1-5H3.
What are the key properties of 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one?
5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one has a molecular weight of 398.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 131751500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).