(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol

C15H30O5S — CID 15690331

IUPAC(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol
SMILESCCCCCCCCSC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-21-10-11-12(16)13(17)14(18)15(19-2)20-11/h11-18H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyBJAVLPOMWNHUGK-QMIVOQANSA-N
MW322.47 g/mol
LogP1.53
Rot. Bonds10

About (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol (PubChem CID 15690331) has the molecular formula C15H30O5S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol
PubChem CID15690331
Molecular FormulaC15H30O5S
Molecular Weight322.47 g/mol
Exact Mass322.18
IUPAC Name(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol
SMILESCCCCCCCCSC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-21-10-11-12(16)13(17)14(18)15(19-2)20-11/h11-18H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyBJAVLPOMWNHUGK-QMIVOQANSA-N
XLogP1.53
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
CID 100973213
(3R,4R,6R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 58503038
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
2-ethyl-6-methoxyoxane-3,4,5-triol
CID 21334747
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 78320144

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol (CID 15690331) is (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol is CCCCCCCCSC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol?
The InChIKey is BJAVLPOMWNHUGK-QMIVOQANSA-N. The full InChI is InChI=1S/C15H30O5S/c1-3-4-5-6-7-8-9-21-10-11-12(16)13(17)14(18)15(19-2)20-11/h11-18H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 322.47 g/mol, XLogP of 1.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-methoxy-6-(octylsulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 15690331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).