(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol

C21H32O9 — CID 166517579

IUPAC(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3c(c2)OCO3)[C@@H]1O
InChIInChI=1S/C21H32O9/c22-12-17-18(23)20(19(24)21(25)30-17)27-10-6-4-2-1-3-5-9-26-14-7-8-15-16(11-14)29-13-28-15/h7-8,11,17-25H,1-6,9-10,12-13H2/t17-,18-,19-,20+,21?/m1/s1
InChIKeyLZFNAGZZDYLIOJ-APISQKPESA-N
MW428.48 g/mol
LogP0.95
Rot. Bonds12

About (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol

(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 166517579) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID166517579
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3c(c2)OCO3)[C@@H]1O
InChIInChI=1S/C21H32O9/c22-12-17-18(23)20(19(24)21(25)30-17)27-10-6-4-2-1-3-5-9-26-14-7-8-15-16(11-14)29-13-28-15/h7-8,11,17-25H,1-6,9-10,12-13H2/t17-,18-,19-,20+,21?/m1/s1
InChIKeyLZFNAGZZDYLIOJ-APISQKPESA-N
XLogP0.95
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol (CID 166517579) is (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol is OC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3c(c2)OCO3)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is LZFNAGZZDYLIOJ-APISQKPESA-N. The full InChI is InChI=1S/C21H32O9/c22-12-17-18(23)20(19(24)21(25)30-17)27-10-6-4-2-1-3-5-9-26-14-7-8-15-16(11-14)29-13-28-15/h7-8,11,17-25H,1-6,9-10,12-13H2/t17-,18-,19-,20+,21?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
(3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 428.48 g/mol, XLogP of 0.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-[8-(1,3-benzodioxol-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 166517579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).