4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one

C28H38O6 — CID 102253505

IUPAC4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
SMILESCCCCc1c(O)c(CCC(C)C)c(O)c2c(=O)c3c(CCC(C)C)c(OC)c(O)cc3oc12
InChIInChI=1S/C28H38O6/c1-7-8-9-19-24(30)18(13-11-16(4)5)25(31)23-26(32)22-17(12-10-15(2)3)27(33-6)20(29)14-21(22)34-28(19)23/h14-16,29-31H,7-13H2,1-6H3
InChIKeyLDLWZVRYFKORRM-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.59
Rot. Bonds10

About 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one

4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one (PubChem CID 102253505) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one.

Molecular Properties

Compound Name4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
PubChem CID102253505
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
SMILESCCCCc1c(O)c(CCC(C)C)c(O)c2c(=O)c3c(CCC(C)C)c(OC)c(O)cc3oc12
InChIInChI=1S/C28H38O6/c1-7-8-9-19-24(30)18(13-11-16(4)5)25(31)23-26(32)22-17(12-10-15(2)3)27(33-6)20(29)14-21(22)34-28(19)23/h14-16,29-31H,7-13H2,1-6H3
InChIKeyLDLWZVRYFKORRM-UHFFFAOYSA-N
XLogP6.59
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71520854
1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71598211
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
CID 71598419
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162852099
1,3-dihydroxy-2,5,6,7-tetramethoxyxanthen-9-one
CID 91189315
1,6-dihydroxy-2,3,4-trimethoxy-8-methylxanthen-9-one
CID 11186597
1,8-dihydroxy-2,3,4,6-tetramethoxyxanthen-9-one
CID 5487631
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
1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
CID 175065320

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The IUPAC name of 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one (CID 102253505) is 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one.
What is the SMILES notation for 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The canonical SMILES for 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one is CCCCc1c(O)c(CCC(C)C)c(O)c2c(=O)c3c(CCC(C)C)c(OC)c(O)cc3oc12.
What is the InChIKey of 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The InChIKey is LDLWZVRYFKORRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-7-8-9-19-24(30)18(13-11-16(4)5)25(31)23-26(32)22-17(12-10-15(2)3)27(33-6)20(29)14-21(22)34-28(19)23/h14-16,29-31H,7-13H2,1-6H3.
What are the key properties of 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one has a molecular weight of 470.61 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one is sourced from PubChem (CID 102253505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).