7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one

C15H18O5 — CID 71399667

IUPAC7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(OC)c(O)c(O)c2c(=O)o1
InChIInChI=1S/C15H18O5/c1-3-4-5-6-10-7-9-8-11(19-2)13(16)14(17)12(9)15(18)20-10/h7-8,16-17H,3-6H2,1-2H3
InChIKeyHLWKWZMUJMQBNR-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.95
Rot. Bonds5

About 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one

7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one (PubChem CID 71399667) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one.

Molecular Properties

Compound Name7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one
PubChem CID71399667
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(OC)c(O)c(O)c2c(=O)o1
InChIInChI=1S/C15H18O5/c1-3-4-5-6-10-7-9-8-11(19-2)13(16)14(17)12(9)15(18)20-10/h7-8,16-17H,3-6H2,1-2H3
InChIKeyHLWKWZMUJMQBNR-UHFFFAOYSA-N
XLogP2.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
CID 90994262
7-chloro-6-methoxy-3-pentylisochromen-1-one
CID 102481689
3-hexyl-4-methoxy-6-undecylpyran-2-one
CID 18997489
8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one
CID 38356110
2,6-dimethoxy-4-pentylphenol
CID 22625510
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-[2,4-dihydroxy-6-(2-oxoheptyl)phenoxy]-6-methoxy-3-pentylisochromen-1-one
CID 133188375
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one?
The IUPAC name of 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one (CID 71399667) is 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one.
What is the SMILES notation for 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one?
The canonical SMILES for 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one is CCCCCc1cc2cc(OC)c(O)c(O)c2c(=O)o1.
What is the InChIKey of 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one?
The InChIKey is HLWKWZMUJMQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-4-5-6-10-7-9-8-11(19-2)13(16)14(17)12(9)15(18)20-10/h7-8,16-17H,3-6H2,1-2H3.
What are the key properties of 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one?
7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one has a molecular weight of 278.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one is sourced from PubChem (CID 71399667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).