1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one

C30H38O6 — CID 175065320

IUPAC1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
SMILESCCCC/C=C/Cc1c(OC)cc2oc3cc(OC)c(OC)c(C/C=C/CCCC)c3c(=O)c2c1O
InChIInChI=1S/C30H38O6/c1-6-8-10-12-14-16-20-22(33-3)18-24-27(28(20)31)29(32)26-21(17-15-13-11-9-7-2)30(35-5)25(34-4)19-23(26)36-24/h12-15,18-19,31H,6-11,16-17H2,1-5H3/b14-12+,15-13+
InChIKeyPCGGJFRKOSUPDI-QUMQEAAQSA-N
MW494.63 g/mol
LogP7.26
Rot. Bonds13

About 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one

1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one (PubChem CID 175065320) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one.

Molecular Properties

Compound Name1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
PubChem CID175065320
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
SMILESCCCC/C=C/Cc1c(OC)cc2oc3cc(OC)c(OC)c(C/C=C/CCCC)c3c(=O)c2c1O
InChIInChI=1S/C30H38O6/c1-6-8-10-12-14-16-20-22(33-3)18-24-27(28(20)31)29(32)26-21(17-15-13-11-9-7-2)30(35-5)25(34-4)19-23(26)36-24/h12-15,18-19,31H,6-11,16-17H2,1-5H3/b14-12+,15-13+
InChIKeyPCGGJFRKOSUPDI-QUMQEAAQSA-N
XLogP7.26
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 57.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one?
The IUPAC name of 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one (CID 175065320) is 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one.
What is the SMILES notation for 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one?
The canonical SMILES for 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one is CCCC/C=C/Cc1c(OC)cc2oc3cc(OC)c(OC)c(C/C=C/CCCC)c3c(=O)c2c1O.
What is the InChIKey of 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one?
The InChIKey is PCGGJFRKOSUPDI-QUMQEAAQSA-N. The full InChI is InChI=1S/C30H38O6/c1-6-8-10-12-14-16-20-22(33-3)18-24-27(28(20)31)29(32)26-21(17-15-13-11-9-7-2)30(35-5)25(34-4)19-23(26)36-24/h12-15,18-19,31H,6-11,16-17H2,1-5H3/b14-12+,15-13+.
What are the key properties of 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one?
1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one has a molecular weight of 494.63 g/mol, XLogP of 7.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one is sourced from PubChem (CID 175065320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).