8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one

C28H34O7 — CID 133188375

IUPAC8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCC(=O)Cc1cc(O)cc(O)c1Oc1cc(OC)cc2cc(CCCCC)oc(=O)c12
InChIInChI=1S/C28H34O7/c1-4-6-8-10-20(29)12-19-13-21(30)16-24(31)27(19)35-25-17-23(33-3)15-18-14-22(11-9-7-5-2)34-28(32)26(18)25/h13-17,30-31H,4-12H2,1-3H3
InChIKeyZTNGNNBLGMSYJR-UHFFFAOYSA-N
MW482.57 g/mol
LogP6.43
Rot. Bonds13

About 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one

8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one (PubChem CID 133188375) has the molecular formula C28H34O7 and a molecular weight of 482.57 g/mol. Its IUPAC name is 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one.

Molecular Properties

Compound Name8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
PubChem CID133188375
Molecular FormulaC28H34O7
Molecular Weight482.57 g/mol
Exact Mass482.23
IUPAC Name8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCC(=O)Cc1cc(O)cc(O)c1Oc1cc(OC)cc2cc(CCCCC)oc(=O)c12
InChIInChI=1S/C28H34O7/c1-4-6-8-10-20(29)12-19-13-21(30)16-24(31)27(19)35-25-17-23(33-3)15-18-14-22(11-9-7-5-2)34-28(32)26(18)25/h13-17,30-31H,4-12H2,1-3H3
InChIKeyZTNGNNBLGMSYJR-UHFFFAOYSA-N
XLogP6.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
CID 38356110
7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one
CID 71399667
(3R)-3-butyl-7-(2,4-dihydroxy-6-pentylphenoxy)-3-hydroxy-5-methoxy-2-benzofuran-1-one
CID 163015250
7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
CID 90994262
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentyl-2H-isoquinolin-1-one
CID 163339301
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
2-butyl-5,7-dimethoxy-1-benzofuran
CID 135058890
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
S-[(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)methyl] ethanethioate
CID 139606258
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
3-hexyl-4-methoxy-6-undecylpyran-2-one
CID 18997489

Frequently Asked Questions

What is the IUPAC name of 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one?
The IUPAC name of 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one (CID 133188375) is 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one.
What is the SMILES notation for 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one?
The canonical SMILES for 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one is CCCCCC(=O)Cc1cc(O)cc(O)c1Oc1cc(OC)cc2cc(CCCCC)oc(=O)c12.
What is the InChIKey of 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one?
The InChIKey is ZTNGNNBLGMSYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O7/c1-4-6-8-10-20(29)12-19-13-21(30)16-24(31)27(19)35-25-17-23(33-3)15-18-14-22(11-9-7-5-2)34-28(32)26(18)25/h13-17,30-31H,4-12H2,1-3H3.
What are the key properties of 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one?
8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one has a molecular weight of 482.57 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one is sourced from PubChem (CID 133188375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).