(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol

C25H50O6 — CID 139609663

IUPAC(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCC1(CO)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(20-26)23(29)21(27)22(28)24(30-2)31-25/h21-24,26-29H,3-20H2,1-2H3/t21-,22-,23+,24-,25?/m0/s1
InChIKeyZZMOYJLOENRQIW-WIPJLNJESA-N
MW446.67 g/mol
LogP4.45
Rot. Bonds19

About (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol

(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol (PubChem CID 139609663) has the molecular formula C25H50O6 and a molecular weight of 446.67 g/mol. Its IUPAC name is (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
PubChem CID139609663
Molecular FormulaC25H50O6
Molecular Weight446.67 g/mol
Exact Mass446.36
IUPAC Name(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCC1(CO)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(20-26)23(29)21(27)22(28)24(30-2)31-25/h21-24,26-29H,3-20H2,1-2H3/t21-,22-,23+,24-,25?/m0/s1
InChIKeyZZMOYJLOENRQIW-WIPJLNJESA-N
XLogP4.45
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
CID 169102235
(3R,4R,5S,6S)-2-ethoxy-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 141134965
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5R,6R)-2,2-bis(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 10804143
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
(3S,4S,5S)-5-ethyl-2-(2-hydroxyethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 163649978
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate
CID 20836624
(6R,8R,8aS)-6-methoxy-2-undecyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 140821218
6-decyl-2-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
CID 86215421
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 102154352
(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol
CID 157144346

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol (CID 139609663) is (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCC1(CO)O[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol?
The InChIKey is ZZMOYJLOENRQIW-WIPJLNJESA-N. The full InChI is InChI=1S/C25H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(20-26)23(29)21(27)22(28)24(30-2)31-25/h21-24,26-29H,3-20H2,1-2H3/t21-,22-,23+,24-,25?/m0/s1.
What are the key properties of (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol?
(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol has a molecular weight of 446.67 g/mol, XLogP of 4.45, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol is sourced from PubChem (CID 139609663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).