(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol

C26H53NO5 — CID 174757886

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCCCN[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)OC
InChIInChI=1S/C26H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25-24(30)23(29)22(21-28)32-26(25,2)31-3/h22-25,27-30H,4-21H2,1-3H3/t22-,23-,24+,25+,26?/m1/s1
InChIKeyIHTVHULZCUIOON-APQRZRNDSA-N
MW459.71 g/mol
LogP4.68
Rot. Bonds20

About (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol (PubChem CID 174757886) has the molecular formula C26H53NO5 and a molecular weight of 459.71 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol
PubChem CID174757886
Molecular FormulaC26H53NO5
Molecular Weight459.71 g/mol
Exact Mass459.39
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCCCN[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)OC
InChIInChI=1S/C26H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25-24(30)23(29)22(21-28)32-26(25,2)31-3/h22-25,27-30H,4-21H2,1-3H3/t22-,23-,24+,25+,26?/m1/s1
InChIKeyIHTVHULZCUIOON-APQRZRNDSA-N
XLogP4.68
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140646128
(2R,3R,4S,5S,6R)-N-heptyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxamide
CID 67856227
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
CID 18391535
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadecyloxan-2-yl] hydrogen sulfate
CID 87085452
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
CID 150363808

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol (CID 174757886) is (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol is CCCCCCCCCCCCCCCCCCN[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)OC.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol?
The InChIKey is IHTVHULZCUIOON-APQRZRNDSA-N. The full InChI is InChI=1S/C26H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-25-24(30)23(29)22(21-28)32-26(25,2)31-3/h22-25,27-30H,4-21H2,1-3H3/t22-,23-,24+,25+,26?/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol has a molecular weight of 459.71 g/mol, XLogP of 4.68, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-6-methoxy-6-methyl-5-(octadecylamino)oxane-3,4-diol is sourced from PubChem (CID 174757886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).