(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene

C26H38O9 — CID 69135577

IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
SMILESCOc1ccc(CCCOCCCc2ccc(OC)cc2)cc1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H26O3.C6H12O6/c1-21-19-11-7-17(8-12-19)5-3-15-23-16-4-6-18-9-13-20(22-2)14-10-18;7-1-2-3(8)4(9)5(10)6(11)12-2/h7-14H,3-6,15-16H2,1-2H3;2-11H,1H2/t;2-,3-,4+,5-,6?/m.1/s1
InChIKeyXFYHEOGZJGJJJD-MSPHXDAXSA-N
MW494.58 g/mol
LogP1.06
Rot. Bonds11

About (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene

(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene (PubChem CID 69135577) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
PubChem CID69135577
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene
SMILESCOc1ccc(CCCOCCCc2ccc(OC)cc2)cc1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H26O3.C6H12O6/c1-21-19-11-7-17(8-12-19)5-3-15-23-16-4-6-18-9-13-20(22-2)14-10-18;7-1-2-3(8)4(9)5(10)6(11)12-2/h7-14H,3-6,15-16H2,1-2H3;2-11H,1H2/t;2-,3-,4+,5-,6?/m.1/s1
InChIKeyXFYHEOGZJGJJJD-MSPHXDAXSA-N
XLogP1.06
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene?
The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene (CID 69135577) is (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene.
What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene?
The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene is COc1ccc(CCCOCCCc2ccc(OC)cc2)cc1.OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene?
The InChIKey is XFYHEOGZJGJJJD-MSPHXDAXSA-N. The full InChI is InChI=1S/C20H26O3.C6H12O6/c1-21-19-11-7-17(8-12-19)5-3-15-23-16-4-6-18-9-13-20(22-2)14-10-18;7-1-2-3(8)4(9)5(10)6(11)12-2/h7-14H,3-6,15-16H2,1-2H3;2-11H,1H2/t;2-,3-,4+,5-,6?/m.1/s1.
What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene?
(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene has a molecular weight of 494.58 g/mol, XLogP of 1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;1-methoxy-4-[3-[3-(4-methoxyphenyl)propoxy]propyl]benzene is sourced from PubChem (CID 69135577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).