(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H28O7 — CID 71110643

IUPAC(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H28O7/c1-13-3-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(13)9-14-4-6-17-18(10-14)29-8-2-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJUVUZKWVEIKOJC-ZQGJOIPISA-N
MW416.47 g/mol
LogP1.26
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71110643) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71110643
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H28O7/c1-13-3-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(13)9-14-4-6-17-18(10-14)29-8-2-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyJUVUZKWVEIKOJC-ZQGJOIPISA-N
XLogP1.26
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-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-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71110643) is (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JUVUZKWVEIKOJC-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H28O7/c1-13-3-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(13)9-14-4-6-17-18(10-14)29-8-2-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.47 g/mol, XLogP of 1.26, 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-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71110643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).