8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one

C25H30O6 — CID 38356110

IUPAC8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1
InChIInChI=1S/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3
InChIKeyNXAFAINHPNBMLG-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.17
Rot. Bonds10

About 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one

8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one (PubChem CID 38356110) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one.

Molecular Properties

Compound Name8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
PubChem CID38356110
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1
InChIInChI=1S/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3
InChIKeyNXAFAINHPNBMLG-UHFFFAOYSA-N
XLogP6.17
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
CID 133188375
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
CID 163339301
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-1H-quinolin-2-one
CID 129247224
7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one
CID 71399667
7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
CID 90994262
5-pentyl-4-propan-2-yloxybenzene-1,3-diol
CID 118547749
8-(2,4-dihydroxy-6-pentylphenoxy)-3-pentyl-1,2-dihydroquinoline-2,6-diol
CID 139383120
6,8-dihydroxy-3-(2-oxopropyl)isochromen-1-one
CID 102304306
4-hydroxy-6-pentylpyran-2-one
CID 54686804
(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
CID 163015250
3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one?
The IUPAC name of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one (CID 38356110) is 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one.
What is the SMILES notation for 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one?
The canonical SMILES for 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one is CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1.
What is the InChIKey of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one?
The InChIKey is NXAFAINHPNBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-3-5-7-9-16-11-18(26)14-21(28)24(16)31-22-15-19(27)12-17-13-20(10-8-6-4-2)30-25(29)23(17)22/h11-15,26-28H,3-10H2,1-2H3.
What are the key properties of 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one?
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one has a molecular weight of 426.51 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one is sourced from PubChem (CID 38356110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).