(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol

C22H44O5S — CID 100973213

IUPAC(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCCCCCCCCCCCSC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-19(23)20(24)21(25)22(26)27-18/h18-26H,2-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyLGHIWBUAEXIVGB-CTWRKMMKSA-N
MW420.66 g/mol
LogP4.00
Rot. Bonds17

About (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol (PubChem CID 100973213) has the molecular formula C22H44O5S and a molecular weight of 420.66 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
PubChem CID100973213
Molecular FormulaC22H44O5S
Molecular Weight420.66 g/mol
Exact Mass420.29
IUPAC Name(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCCCCCCCCCCCSC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-19(23)20(24)21(25)22(26)27-18/h18-26H,2-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyLGHIWBUAEXIVGB-CTWRKMMKSA-N
XLogP4.00
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.66
LogP ≤ 54.00
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

(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol
CID 15690331
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
ethanol;(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 167433871
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70402113
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol (CID 100973213) is (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol is CCCCCCCCCCCCCCCCSC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol?
The InChIKey is LGHIWBUAEXIVGB-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-17-18-19(23)20(24)21(25)22(26)27-18/h18-26H,2-17H2,1H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol has a molecular weight of 420.66 g/mol, XLogP of 4.00, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 100973213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).