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

C16H32O8 — CID 57001964

IUPAC(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H32O8/c1-2-3-4-5-6-7-22-9-11(18)10-23-16-15(21)14(20)13(19)12(8-17)24-16/h11-21H,2-10H2,1H3/t11?,12-,13+,14+,15-,16+/m1/s1
InChIKeySYAGXKHAZQWGMI-YXPYLGEYSA-N
MW352.42 g/mol
LogP-0.85
Rot. Bonds12

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

(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57001964) has the molecular formula C16H32O8 and a molecular weight of 352.42 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57001964
Molecular FormulaC16H32O8
Molecular Weight352.42 g/mol
Exact Mass352.21
IUPAC Name(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H32O8/c1-2-3-4-5-6-7-22-9-11(18)10-23-16-15(21)14(20)13(19)12(8-17)24-16/h11-21H,2-10H2,1H3/t11?,12-,13+,14+,15-,16+/m1/s1
InChIKeySYAGXKHAZQWGMI-YXPYLGEYSA-N
XLogP-0.85
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-0.85
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-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(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
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57001964) is (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCOCC(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-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SYAGXKHAZQWGMI-YXPYLGEYSA-N. The full InChI is InChI=1S/C16H32O8/c1-2-3-4-5-6-7-22-9-11(18)10-23-16-15(21)14(20)13(19)12(8-17)24-16/h11-21H,2-10H2,1H3/t11?,12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 352.42 g/mol, XLogP of -0.85, 12 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-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57001964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).