1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one

C22H24O6 — CID 159428270

IUPAC1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one
SMILESCCCC/C=C/Cc1c(O)c(OC)cc2oc3cc(OC)cc(O)c3c(=O)c12
InChIInChI=1S/C22H24O6/c1-4-5-6-7-8-9-14-19-17(12-18(27-3)21(14)24)28-16-11-13(26-2)10-15(23)20(16)22(19)25/h7-8,10-12,23-24H,4-6,9H2,1-3H3/b8-7+
InChIKeyLQQPLOXKMLNQPI-BQYQJAHWSA-N
MW384.43 g/mol
LogP4.66
Rot. Bonds7

About 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one

1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one (PubChem CID 159428270) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one.

Molecular Properties

Compound Name1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one
PubChem CID159428270
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one
SMILESCCCC/C=C/Cc1c(O)c(OC)cc2oc3cc(OC)cc(O)c3c(=O)c12
InChIInChI=1S/C22H24O6/c1-4-5-6-7-8-9-14-19-17(12-18(27-3)21(14)24)28-16-11-13(26-2)10-15(23)20(16)22(19)25/h7-8,10-12,23-24H,4-6,9H2,1-3H3/b8-7+
InChIKeyLQQPLOXKMLNQPI-BQYQJAHWSA-N
XLogP4.66
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
CID 175065320
1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one
CID 5316837
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
4,5-dihydroxy-7-methoxychromen-2-one
CID 82371903
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
CID 162673703
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
2-[(E)-hex-1-enyl]sulfinyl-5,8-dimethoxynaphthalene-1,4-diol
CID 91900127
[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 132548559
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one?
The IUPAC name of 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one (CID 159428270) is 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one.
What is the SMILES notation for 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one?
The canonical SMILES for 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one is CCCC/C=C/Cc1c(O)c(OC)cc2oc3cc(OC)cc(O)c3c(=O)c12.
What is the InChIKey of 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one?
The InChIKey is LQQPLOXKMLNQPI-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24O6/c1-4-5-6-7-8-9-14-19-17(12-18(27-3)21(14)24)28-16-11-13(26-2)10-15(23)20(16)22(19)25/h7-8,10-12,23-24H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one?
1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one has a molecular weight of 384.43 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one is sourced from PubChem (CID 159428270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).