(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol

C14H27O5S+ — CID 54754547

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol
SMILESCCCCCCCCS[C@@H]1[O+]2[C@H](CO)[C@@H](O)[C@H](O)[C@]12O
InChIInChI=1S/C14H27O5S/c1-2-3-4-5-6-7-8-20-13-14(18)12(17)11(16)10(9-15)19(13)14/h10-13,15-18H,2-9H2,1H3/q+1/t10-,11-,12+,13+,14-/m1/s1
InChIKeyCWHJSQKGFFJFHJ-PEBLQZBPSA-N
MW307.43 g/mol
LogP0.76
Rot. Bonds9

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol (PubChem CID 54754547) has the molecular formula C14H27O5S+ and a molecular weight of 307.43 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol
PubChem CID54754547
Molecular FormulaC14H27O5S+
Molecular Weight307.43 g/mol
Exact Mass307.16
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol
SMILESCCCCCCCCS[C@@H]1[O+]2[C@H](CO)[C@@H](O)[C@H](O)[C@]12O
InChIInChI=1S/C14H27O5S/c1-2-3-4-5-6-7-8-20-13-14(18)12(17)11(16)10(9-15)19(13)14/h10-13,15-18H,2-9H2,1H3/q+1/t10-,11-,12+,13+,14-/m1/s1
InChIKeyCWHJSQKGFFJFHJ-PEBLQZBPSA-N
XLogP0.76
TPSA83.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Octyl beta-D-thioglucopyranoside
CID 656909
Octyl 1-thiohexopyranoside
CID 363418
Propyl Thiopropyl Alpha-D-Mannopyranoside
CID 57339138
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
CID 24802438
CID 24802438
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
Ethyl 3,4-o-isopropylidene-1-thio-beta-d-galactopyranoside
CID 53840496
Octyl-beta-D-thiogalactoside
CID 132776480
Octylthioglucoside
CID 3035440

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol (CID 54754547) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol is CCCCCCCCS[C@@H]1[O+]2[C@H](CO)[C@@H](O)[C@H](O)[C@]12O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol?
The InChIKey is CWHJSQKGFFJFHJ-PEBLQZBPSA-N. The full InChI is InChI=1S/C14H27O5S/c1-2-3-4-5-6-7-8-20-13-14(18)12(17)11(16)10(9-15)19(13)14/h10-13,15-18H,2-9H2,1H3/q+1/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol has a molecular weight of 307.43 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyl-1-oxoniabicyclo[3.1.0]hexane-3,4,5-triol is sourced from PubChem (CID 54754547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).