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

C26H34O7 — CID 71598211

IUPAC1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
SMILESCOc1c(OCCO)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
InChIInChI=1S/C26H34O7/c1-14(2)6-8-16-18(28)12-19-23(24(16)29)25(30)22-17(9-7-15(3)4)26(31-5)21(32-11-10-27)13-20(22)33-19/h12-15,27-29H,6-11H2,1-5H3
InChIKeyGIURTXRGYWKAKO-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.91
Rot. Bonds10

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

1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one (PubChem CID 71598211) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one.

Molecular Properties

Compound Name1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
PubChem CID71598211
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one
SMILESCOc1c(OCCO)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C
InChIInChI=1S/C26H34O7/c1-14(2)6-8-16-18(28)12-19-23(24(16)29)25(30)22-17(9-7-15(3)4)26(31-5)21(32-11-10-27)13-20(22)33-19/h12-15,27-29H,6-11H2,1-5H3
InChIKeyGIURTXRGYWKAKO-UHFFFAOYSA-N
XLogP4.91
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-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
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
3,6-bis(2-bromoethoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515802
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
3,6-bis(3-bromopropoxy)-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515803
3,6-bis[4-[ethyl(2-hydroxyethyl)amino]butoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 127035435
3,6-bis[3-(diethylamino)propoxy]-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 71515858
methyl (2R)-3-hydroxy-2-[4-[1-hydroxy-6-[4-[[(2S)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl]oxybutanoylamino]butanoate
CID 137389705
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The IUPAC name of 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one (CID 71598211) is 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one.
What is the SMILES notation for 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The canonical SMILES for 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one is COc1c(OCCO)cc2oc3cc(O)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C.
What is the InChIKey of 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
The InChIKey is GIURTXRGYWKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-14(2)6-8-16-18(28)12-19-23(24(16)29)25(30)22-17(9-7-15(3)4)26(31-5)21(32-11-10-27)13-20(22)33-19/h12-15,27-29H,6-11H2,1-5H3.
What are the key properties of 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one?
1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one has a molecular weight of 458.55 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-6-(2-hydroxyethoxy)-7-methoxy-2,8-bis(3-methylbutyl)xanthen-9-one is sourced from PubChem (CID 71598211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).