(2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol

C12H24O5S — CID 118908303

IUPAC(2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCCCCCCO[C@@H]1OC(CS)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-16-12-11(15)10(14)9(13)8(7-18)17-12/h8-15,18H,2-7H2,1H3/t8?,9-,10-,11?,12+/m0/s1
InChIKeyFDWUCBUXUNCNFW-MUVKAJBYSA-N
MW280.39 g/mol
LogP0.32
Rot. Bonds7

About (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol

(2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 118908303) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
PubChem CID118908303
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name(2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCCCCCCO[C@@H]1OC(CS)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C12H24O5S/c1-2-3-4-5-6-16-12-11(15)10(14)9(13)8(7-18)17-12/h8-15,18H,2-7H2,1H3/t8?,9-,10-,11?,12+/m0/s1
InChIKeyFDWUCBUXUNCNFW-MUVKAJBYSA-N
XLogP0.32
TPSA79.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R)-2-[(3S,4R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(sulfanylmethyl)oxane-3,4,5-triol
CID 118908296
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 118908303) is (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol is CCCCCCO[C@@H]1OC(CS)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
The InChIKey is FDWUCBUXUNCNFW-MUVKAJBYSA-N. The full InChI is InChI=1S/C12H24O5S/c1-2-3-4-5-6-16-12-11(15)10(14)9(13)8(7-18)17-12/h8-15,18H,2-7H2,1H3/t8?,9-,10-,11?,12+/m0/s1.
What are the key properties of (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol?
(2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 280.39 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-hexoxy-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 118908303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).