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

C22H32O8 — CID 166517515

IUPAC(3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3occc3c2)[C@@H]1O
InChIInChI=1S/C22H32O8/c23-14-18-19(24)21(20(25)22(26)30-18)29-11-6-4-2-1-3-5-10-27-16-7-8-17-15(13-16)9-12-28-17/h7-9,12-13,18-26H,1-6,10-11,14H2/t18-,19-,20-,21+,22?/m1/s1
InChIKeyCUMAFRGVCBFXJP-WMDDLZNTSA-N
MW424.49 g/mol
LogP1.97
Rot. Bonds12

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

(3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 166517515) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID166517515
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name(3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESOC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3occc3c2)[C@@H]1O
InChIInChI=1S/C22H32O8/c23-14-18-19(24)21(20(25)22(26)30-18)29-11-6-4-2-1-3-5-10-27-16-7-8-17-15(13-16)9-12-28-17/h7-9,12-13,18-26H,1-6,10-11,14H2/t18-,19-,20-,21+,22?/m1/s1
InChIKeyCUMAFRGVCBFXJP-WMDDLZNTSA-N
XLogP1.97
TPSA121.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol (CID 166517515) is (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol is OC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCCCCOc2ccc3occc3c2)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is CUMAFRGVCBFXJP-WMDDLZNTSA-N. The full InChI is InChI=1S/C22H32O8/c23-14-18-19(24)21(20(25)22(26)30-18)29-11-6-4-2-1-3-5-10-27-16-7-8-17-15(13-16)9-12-28-17/h7-9,12-13,18-26H,1-6,10-11,14H2/t18-,19-,20-,21+,22?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol?
(3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 424.49 g/mol, XLogP of 1.97, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-[8-(1-benzofuran-5-yloxy)octoxy]-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 166517515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).