2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H24O8 — CID 149471263

IUPAC2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OCCCCc2ccc3c(c2)OCO3)C(O)C(O)C1O
InChIInChI=1S/C17H24O8/c18-8-13-14(19)15(20)16(21)17(25-13)22-6-2-1-3-10-4-5-11-12(7-10)24-9-23-11/h4-5,7,13-21H,1-3,6,8-9H2
InChIKeyZBKDPOUNPLAPMU-UHFFFAOYSA-N
MW356.37 g/mol
LogP-0.45
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 149471263) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID149471263
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(OCCCCc2ccc3c(c2)OCO3)C(O)C(O)C1O
InChIInChI=1S/C17H24O8/c18-8-13-14(19)15(20)16(21)17(25-13)22-6-2-1-3-10-4-5-11-12(7-10)24-9-23-11/h4-5,7,13-21H,1-3,6,8-9H2
InChIKeyZBKDPOUNPLAPMU-UHFFFAOYSA-N
XLogP-0.45
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
CID 166517579
(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177484289
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[4-[(2-methylphenyl)methoxy]phenyl]butoxy]oxane-3,4,5-triol
CID 159323009
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
(2S,3R,4S,5S,6R)-2-(4-benzylsulfanylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537800
(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
2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
CID 70859363
(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169106470

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 149471263) is 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OCCCCc2ccc3c(c2)OCO3)C(O)C(O)C1O.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZBKDPOUNPLAPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8/c18-8-13-14(19)15(20)16(21)17(25-13)22-6-2-1-3-10-4-5-11-12(7-10)24-9-23-11/h4-5,7,13-21H,1-3,6,8-9H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 356.37 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 149471263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).