6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione

C24H26O6 — CID 123223286

IUPAC6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
SMILESCCc1ccc(C2OC(CO)C(=O)C(=O)C2C)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26O6/c1-3-16-5-6-17(24-14(2)22(26)23(27)21(13-25)30-24)12-18(16)10-15-4-7-19-20(11-15)29-9-8-28-19/h4-7,11-12,14,21,24-25H,3,8-10,13H2,1-2H3
InChIKeyZKJSQQMDDBXWOR-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.82
Rot. Bonds5

About 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione

6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione (PubChem CID 123223286) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione.

Molecular Properties

Compound Name6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
PubChem CID123223286
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
SMILESCCc1ccc(C2OC(CO)C(=O)C(=O)C2C)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H26O6/c1-3-16-5-6-17(24-14(2)22(26)23(27)21(13-25)30-24)12-18(16)10-15-4-7-19-20(11-15)29-9-8-28-19/h4-7,11-12,14,21,24-25H,3,8-10,13H2,1-2H3
InChIKeyZKJSQQMDDBXWOR-UHFFFAOYSA-N
XLogP2.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,5R,6S)-5-acetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595404
[(2R,3S,4R,5R,6S)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2R)-2-amino-3-methylbutanoate
CID 70907144
(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(trityloxymethyl)oxane-3,4,5-triol
CID 70872926
[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxy-5-oxooxan-2-yl]methyl 2-amino-3-methylbutanoate
CID 123760559
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol
CID 123605288
tert-butyl [6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-3,4-dihydroxyoxan-2-yl]methyl carbonate
CID 123872537
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 58340777
2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-ethylphenyl]-6-methoxyoxane-3,4,5-triol
CID 77142979
(2S,3R,4R,5S,6S)-2-[4-ethyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
CID 66562732
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
CID 155131425
(2S,3R,4S,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)-6-methyloxane-2,3,4,5-tetrol
CID 122462078
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595644

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione?
The IUPAC name of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione (CID 123223286) is 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione.
What is the SMILES notation for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione?
The canonical SMILES for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione is CCc1ccc(C2OC(CO)C(=O)C(=O)C2C)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione?
The InChIKey is ZKJSQQMDDBXWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-3-16-5-6-17(24-14(2)22(26)23(27)21(13-25)30-24)12-18(16)10-15-4-7-19-20(11-15)29-9-8-28-19/h4-7,11-12,14,21,24-25H,3,8-10,13H2,1-2H3.
What are the key properties of 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione?
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione has a molecular weight of 410.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione is sourced from PubChem (CID 123223286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).