(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H27NO8 — CID 11385553

IUPAC(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO8/c26-12-19-21(27)22(28)23(29)24(33-19)32-17-3-1-2-15-20(17)14(11-25-15)6-4-13-5-7-16-18(10-13)31-9-8-30-16/h1-3,5,7,10-11,19,21-29H,4,6,8-9,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyUKAHIECRXIBHHP-PFKOEMKTSA-N
MW457.48 g/mol
LogP0.90
Rot. Bonds6

About (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11385553) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11385553
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H27NO8/c26-12-19-21(27)22(28)23(29)24(33-19)32-17-3-1-2-15-20(17)14(11-25-15)6-4-13-5-7-16-18(10-13)31-9-8-30-16/h1-3,5,7,10-11,19,21-29H,4,6,8-9,12H2/t19-,21-,22+,23-,24-/m1/s1
InChIKeyUKAHIECRXIBHHP-PFKOEMKTSA-N
XLogP0.90
TPSA133.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11385553) is (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(CCc4ccc5c(c4)OCCO5)c23)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UKAHIECRXIBHHP-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H27NO8/c26-12-19-21(27)22(28)23(29)24(33-19)32-17-3-1-2-15-20(17)14(11-25-15)6-4-13-5-7-16-18(10-13)31-9-8-30-16/h1-3,5,7,10-11,19,21-29H,4,6,8-9,12H2/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 457.48 g/mol, XLogP of 0.90, 6 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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1H-indol-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11385553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).