3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one

C24H28O7 — CID 162974349

IUPAC3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CC=C(C)CCCC(C)(C)O
InChIInChI=1S/C24H28O7/c1-13(6-5-9-24(2,3)29)7-8-15-20-19(12-17(27)23(15)30-4)31-18-11-14(25)10-16(26)21(18)22(20)28/h7,10-12,25-27,29H,5-6,8-9H2,1-4H3
InChIKeyVQIHPPHJAYRDMW-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.50
Rot. Bonds7

About 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one

3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one (PubChem CID 162974349) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one.

Molecular Properties

Compound Name3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one
PubChem CID162974349
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one
SMILESCOc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CC=C(C)CCCC(C)(C)O
InChIInChI=1S/C24H28O7/c1-13(6-5-9-24(2,3)29)7-8-15-20-19(12-17(27)23(15)30-4)31-18-11-14(25)10-16(26)21(18)22(20)28/h7,10-12,25-27,29H,5-6,8-9H2,1-4H3
InChIKeyVQIHPPHJAYRDMW-UHFFFAOYSA-N
XLogP4.50
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405
2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
CID 102228587
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
CID 163086226
1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
CID 171357695
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 53363478
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 74957395

Frequently Asked Questions

What is the IUPAC name of 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one?
The IUPAC name of 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one (CID 162974349) is 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one.
What is the SMILES notation for 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one?
The canonical SMILES for 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one is COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CC=C(C)CCCC(C)(C)O.
What is the InChIKey of 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one?
The InChIKey is VQIHPPHJAYRDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O7/c1-13(6-5-9-24(2,3)29)7-8-15-20-19(12-17(27)23(15)30-4)31-18-11-14(25)10-16(26)21(18)22(20)28/h7,10-12,25-27,29H,5-6,8-9H2,1-4H3.
What are the key properties of 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one?
3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one has a molecular weight of 428.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trihydroxy-1-(7-hydroxy-3,7-dimethyloct-2-enyl)-2-methoxyxanthen-9-one is sourced from PubChem (CID 162974349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).