(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H30O7 — CID 71078261

IUPAC(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1CCC2
InChIInChI=1S/C25H30O7/c1-13-15(9-14-5-6-19-20(10-14)31-8-7-30-19)11-18(17-4-2-3-16(13)17)25-24(29)23(28)22(27)21(12-26)32-25/h5-6,10-11,21-29H,2-4,7-9,12H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyAEYHDWSUFFVKLS-RXFVIIJJSA-N
MW442.51 g/mol
LogP1.36
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71078261) has the molecular formula C25H30O7 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71078261
Molecular FormulaC25H30O7
Molecular Weight442.51 g/mol
Exact Mass442.20
IUPAC Name(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1CCC2
InChIInChI=1S/C25H30O7/c1-13-15(9-14-5-6-19-20(10-14)31-8-7-30-19)11-18(17-4-2-3-16(13)17)25-24(29)23(28)22(27)21(12-26)32-25/h5-6,10-11,21-29H,2-4,7-9,12H2,1H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyAEYHDWSUFFVKLS-RXFVIIJJSA-N
XLogP1.36
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71078261) is (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1CCC2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AEYHDWSUFFVKLS-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H30O7/c1-13-15(9-14-5-6-19-20(10-14)31-8-7-30-19)11-18(17-4-2-3-16(13)17)25-24(29)23(28)22(27)21(12-26)32-25/h5-6,10-11,21-29H,2-4,7-9,12H2,1H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 442.51 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-methyl-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71078261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).