5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one

C19H24O5 — CID 162968901

IUPAC5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one
SMILESCCCCCC=CC=CC1OC(=O)c2c(O)ccc(O)c2C1OC
InChIInChI=1S/C19H24O5/c1-3-4-5-6-7-8-9-10-15-18(23-2)16-13(20)11-12-14(21)17(16)19(22)24-15/h7-12,15,18,20-21H,3-6H2,1-2H3
InChIKeyMERZFCDASXJJEF-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.02
Rot. Bonds7

About 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one

5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one (PubChem CID 162968901) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one
PubChem CID162968901
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one
SMILESCCCCCC=CC=CC1OC(=O)c2c(O)ccc(O)c2C1OC
InChIInChI=1S/C19H24O5/c1-3-4-5-6-7-8-9-10-15-18(23-2)16-13(20)11-12-14(21)17(16)19(22)24-15/h7-12,15,18,20-21H,3-6H2,1-2H3
InChIKeyMERZFCDASXJJEF-UHFFFAOYSA-N
XLogP4.02
TPSA75.99 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 ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-8-methoxy-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one
CID 101242508
4-methyl-2-[(1E,3E)-nona-1,3-dienyl]-1,3-oxathiolan-5-one
CID 139877750
lithium;hydride;2-(3-tetradeca-1,3-dienyloxiran-2-yl)benzoic acid
CID 173001570
2-pentadeca-1,3,5-trienylbenzene-1,3-diol
CID 91476848
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
3-oct-1-enyloxiran-2-one
CID 90850629
3-heptadeca-1,3,5-trienylphenol
CID 175776848
methyl 4-[3-[(1E,3E,5E)-tetradeca-1,3,5-trienyl]oxiran-2-yl]butanoate
CID 6087757
2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
CID 162816221
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
(3aS,6S,6aS)-2-methoxy-6-[(Z)-oct-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 67685543
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one (CID 162968901) is 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one is CCCCCC=CC=CC1OC(=O)c2c(O)ccc(O)c2C1OC.
What is the InChIKey of 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one?
The InChIKey is MERZFCDASXJJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-3-4-5-6-7-8-9-10-15-18(23-2)16-13(20)11-12-14(21)17(16)19(22)24-15/h7-12,15,18,20-21H,3-6H2,1-2H3.
What are the key properties of 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one?
5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one has a molecular weight of 332.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162968901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).