(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C19H38O8 — CID 57201077

IUPAC(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H38O8/c1-2-3-4-5-6-7-8-9-10-25-12-14(21)13-26-19-18(24)17(23)16(22)15(11-20)27-19/h14-24H,2-13H2,1H3/t14?,15-,16+,17+,18-,19+/m1/s1
InChIKeyGFINZKBIMMXZAK-JPBALBCUSA-N
MW394.51 g/mol
LogP0.32
Rot. Bonds15

About (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57201077) has the molecular formula C19H38O8 and a molecular weight of 394.51 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57201077
Molecular FormulaC19H38O8
Molecular Weight394.51 g/mol
Exact Mass394.26
IUPAC Name(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H38O8/c1-2-3-4-5-6-7-8-9-10-25-12-14(21)13-26-19-18(24)17(23)16(22)15(11-20)27-19/h14-24H,2-13H2,1H3/t14?,15-,16+,17+,18-,19+/m1/s1
InChIKeyGFINZKBIMMXZAK-JPBALBCUSA-N
XLogP0.32
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
CID 57004280
(2S,3R,4S,5S,6R)-2-(2-hydroxyheptoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70127201
(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67749729
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol
CID 101102760
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54590709
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145097816
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57201077) is (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GFINZKBIMMXZAK-JPBALBCUSA-N. The full InChI is InChI=1S/C19H38O8/c1-2-3-4-5-6-7-8-9-10-25-12-14(21)13-26-19-18(24)17(23)16(22)15(11-20)27-19/h14-24H,2-13H2,1H3/t14?,15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 394.51 g/mol, XLogP of 0.32, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57201077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).