(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

C24H30O8 — CID 122462078

IUPAC(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
SMILESCCc1ccc([C@]2(O)O[C@](C)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H30O8/c1-3-15-5-6-17(24(29)22(28)20(26)21(27)23(2,13-25)32-24)12-16(15)10-14-4-7-18-19(11-14)31-9-8-30-18/h4-7,11-12,20-22,25-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23+,24-/m0/s1
InChIKeyIOLGGZVNWCWFLX-FCUGFLGKSA-N
MW446.50 g/mol
LogP0.62
Rot. Bonds5

About (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

(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 (PubChem CID 122462078) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122462078
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name(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
SMILESCCc1ccc([C@]2(O)O[C@](C)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H30O8/c1-3-15-5-6-17(24(29)22(28)20(26)21(27)23(2,13-25)32-24)12-16(15)10-14-4-7-18-19(11-14)31-9-8-30-18/h4-7,11-12,20-22,25-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23+,24-/m0/s1
InChIKeyIOLGGZVNWCWFLX-FCUGFLGKSA-N
XLogP0.62
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 123630745
[6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123647819
5-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 122439140
(2S,3S,4S,5R)-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carbaldehyde
CID 122451115
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-(hydroxymethyl)-5-methyloxane-3,4-dione
CID 123223286
(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-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
CID 155131425
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,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
[(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc([C@]2(O)O[C@](C)(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is IOLGGZVNWCWFLX-FCUGFLGKSA-N. The full InChI is InChI=1S/C24H30O8/c1-3-15-5-6-17(24(29)22(28)20(26)21(27)23(2,13-25)32-24)12-16(15)10-14-4-7-18-19(11-14)31-9-8-30-18/h4-7,11-12,20-22,25-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.50 g/mol, XLogP of 0.62, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122462078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).