6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one

C26H34O6 — CID 71520854

IUPAC6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
SMILESCCOc1cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c(CCC(C)C)c1OC
InChIInChI=1S/C26H34O6/c1-7-31-21-13-20-22(17(26(21)30-6)11-9-15(4)5)25(29)23-19(32-20)12-18(27)16(24(23)28)10-8-14(2)3/h12-15,27-28H,7-11H2,1-6H3
InChIKeyKLNTUDNJECFMME-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.94
Rot. Bonds9

About 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one

6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one (PubChem CID 71520854) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one.

Molecular Properties

Compound Name6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
PubChem CID71520854
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
SMILESCCOc1cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c(CCC(C)C)c1OC
InChIInChI=1S/C26H34O6/c1-7-31-21-13-20-22(17(26(21)30-6)11-9-15(4)5)25(29)23-19(32-20)12-18(27)16(24(23)28)10-8-14(2)3/h12-15,27-28H,7-11H2,1-6H3
InChIKeyKLNTUDNJECFMME-UHFFFAOYSA-N
XLogP5.94
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 71598211
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
CID 71598419
4-butyl-1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
CID 102253505
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
5-amino-N-(2-aminoethyl)-2-[[2-[6-ethoxy-8-hydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxyacetyl]amino]pentanamide
CID 146429889
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
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
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
1,7-bis[(E)-hept-2-enyl]-8-hydroxy-2,3,6-trimethoxyxanthen-9-one
CID 175065320
3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515858

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The IUPAC name of 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one (CID 71520854) is 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one.
What is the SMILES notation for 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The canonical SMILES for 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one is CCOc1cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c(CCC(C)C)c1OC.
What is the InChIKey of 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The InChIKey is KLNTUDNJECFMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6/c1-7-31-21-13-20-22(17(26(21)30-6)11-9-15(4)5)25(29)23-19(32-20)12-18(27)16(24(23)28)10-8-14(2)3/h12-15,27-28H,7-11H2,1-6H3.
What are the key properties of 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one has a molecular weight of 442.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one is sourced from PubChem (CID 71520854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).