1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one

C15H16O7 — CID 154584316

IUPAC1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one
SMILESCCCCC(=O)c1c(O)c(O)c2c(O)c(O)cc(O)c2c1O
InChIInChI=1S/C15H16O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-22H,2-4H2,1H3
InChIKeyPJDKQTILNRPJTR-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.45
Rot. Bonds4

About 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one

1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one (PubChem CID 154584316) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one
PubChem CID154584316
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one
SMILESCCCCC(=O)c1c(O)c(O)c2c(O)c(O)cc(O)c2c1O
InChIInChI=1S/C15H16O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-22H,2-4H2,1H3
InChIKeyPJDKQTILNRPJTR-UHFFFAOYSA-N
XLogP2.45
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.29
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(6,12-dihydroxy-11-pentanoyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)pentan-1-one
CID 101131014
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
4-hydroxy-2-methyl-3-pentanoylbenzoic acid
CID 70601986
1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one
CID 137203291
1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one?
The IUPAC name of 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one (CID 154584316) is 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one.
What is the SMILES notation for 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one?
The canonical SMILES for 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one is CCCCC(=O)c1c(O)c(O)c2c(O)c(O)cc(O)c2c1O.
What is the InChIKey of 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one?
The InChIKey is PJDKQTILNRPJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-22H,2-4H2,1H3.
What are the key properties of 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one?
1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one has a molecular weight of 308.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,6,8-hexahydroxynaphthalen-2-yl)pentan-1-one is sourced from PubChem (CID 154584316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).