(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C26H52O8 — CID 71241838

IUPAC(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOCC(CO[C@H]1OC(CO)[C@H](O)C(O)[C@H]1O)OC
InChIInChI=1S/C26H52O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-25(30)24(29)23(28)22(18-27)34-26/h21-30H,3-20H2,1-2H3/t21?,22?,23-,24?,25+,26-/m0/s1
InChIKeyYHLGTIGTZFGUAM-PCLXRVGNSA-N
MW492.69 g/mol
LogP3.32
Rot. Bonds22

About (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71241838) has the molecular formula C26H52O8 and a molecular weight of 492.69 g/mol. Its IUPAC name is (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71241838
Molecular FormulaC26H52O8
Molecular Weight492.69 g/mol
Exact Mass492.37
IUPAC Name(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOCC(CO[C@H]1OC(CO)[C@H](O)C(O)[C@H]1O)OC
InChIInChI=1S/C26H52O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-25(30)24(29)23(28)22(18-27)34-26/h21-30H,3-20H2,1-2H3/t21?,22?,23-,24?,25+,26-/m0/s1
InChIKeyYHLGTIGTZFGUAM-PCLXRVGNSA-N
XLogP3.32
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.32
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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Related Compounds

(2S,3S,4S,5S,6R)-2-(2-hexadecoxy-3-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101378325
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10768639
(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175541894
[1-dodecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octacosanoate
CID 164501457
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68537766
[1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate
CID 164506053
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169047378
[1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate
CID 164508673
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71241838) is (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCOCC(CO[C@H]1OC(CO)[C@H](O)C(O)[C@H]1O)OC.
What is the InChIKey of (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YHLGTIGTZFGUAM-PCLXRVGNSA-N. The full InChI is InChI=1S/C26H52O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32-19-21(31-2)20-33-26-25(30)24(29)23(28)22(18-27)34-26/h21-30H,3-20H2,1-2H3/t21?,22?,23-,24?,25+,26-/m0/s1.
What are the key properties of (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 492.69 g/mol, XLogP of 3.32, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71241838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).