(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C14H18O7 — CID 25183244

IUPAC(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(Cc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O7/c15-5-11-13(17)14(18)12(16)10(21-11)4-7-1-2-8-9(3-7)20-6-19-8/h1-3,10-18H,4-6H2/t10?,11-,12+,13-,14-/m1/s1
InChIKeyXAFSVDCBRZUURE-ZLMOABSSSA-N
MW298.29 g/mol
LogP-1.20
Rot. Bonds3

About (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 25183244) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID25183244
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(Cc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18O7/c15-5-11-13(17)14(18)12(16)10(21-11)4-7-1-2-8-9(3-7)20-6-19-8/h1-3,10-18H,4-6H2/t10?,11-,12+,13-,14-/m1/s1
InChIKeyXAFSVDCBRZUURE-ZLMOABSSSA-N
XLogP-1.20
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-6-(1,3-benzodioxol-5-ylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 175064616
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149471263
(2S,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172871534
2-[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21045261
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(R)-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 163012632
(2S,3R,4R,5S)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039568
4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methyl]oxane-3,4,5-triol
CID 141165728
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;5-(2-octylsulfinylpropyl)-1,3-benzodioxole
CID 67253288
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2-amino-1-(1,3-benzodioxol-5-yl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 176656188
4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
CID 141179361
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 25183244) is (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(Cc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XAFSVDCBRZUURE-ZLMOABSSSA-N. The full InChI is InChI=1S/C14H18O7/c15-5-11-13(17)14(18)12(16)10(21-11)4-7-1-2-8-9(3-7)20-6-19-8/h1-3,10-18H,4-6H2/t10?,11-,12+,13-,14-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 298.29 g/mol, XLogP of -1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 25183244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).