5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one

C19H24O5 — CID 162958238

IUPAC5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c(O)cc(O)c12
InChIInChI=1S/C19H24O5/c1-4-6-7-8-12-9-15(22)24-19-16(12)13(20)10-14(21)17(19)18(23)11(3)5-2/h9-11,20-21H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyDCXAKCWKFHIXOT-LLVKDONJSA-N
MW332.40 g/mol
LogP4.17
Rot. Bonds7

About 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one

5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one (PubChem CID 162958238) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one
PubChem CID162958238
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c(O)cc(O)c12
InChIInChI=1S/C19H24O5/c1-4-6-7-8-12-9-15(22)24-19-16(12)13(20)10-14(21)17(19)18(23)11(3)5-2/h9-11,20-21H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyDCXAKCWKFHIXOT-LLVKDONJSA-N
XLogP4.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
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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Related Compounds

5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
CID 131751500
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
CID 162847207
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
CID 163005503
6-acetyl-7-hydroxy-8-methyl-4-pentylchromen-2-one
CID 122537751
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
5-acetyl-6-hydroxy-9,9-dimethyl-1-propyl-10H-benzo[f]chromen-3-one
CID 143802485
7-hydroxy-4-octylchromen-2-one
CID 139771377
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one?
The IUPAC name of 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one (CID 162958238) is 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one?
The canonical SMILES for 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one is CCCCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one?
The InChIKey is DCXAKCWKFHIXOT-LLVKDONJSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-6-7-8-12-9-15(22)24-19-16(12)13(20)10-14(21)17(19)18(23)11(3)5-2/h9-11,20-21H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one?
5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one has a molecular weight of 332.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-4-pentylchromen-2-one is sourced from PubChem (CID 162958238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).