(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol

C16H33NO6S — CID 87892363

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol
SMILESCCCCCCCCOCCNS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H33NO6S/c1-2-3-4-5-6-7-9-22-10-8-17-24-16-15(21)14(20)13(19)12(11-18)23-16/h12-21H,2-11H2,1H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyZVRMIZCAHJKVOU-LJIZCISZSA-N
MW367.51 g/mol
LogP0.40
Rot. Bonds13

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol (PubChem CID 87892363) has the molecular formula C16H33NO6S and a molecular weight of 367.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol
PubChem CID87892363
Molecular FormulaC16H33NO6S
Molecular Weight367.51 g/mol
Exact Mass367.20
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol
SMILESCCCCCCCCOCCNS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H33NO6S/c1-2-3-4-5-6-7-9-22-10-8-17-24-16-15(21)14(20)13(19)12(11-18)23-16/h12-21H,2-11H2,1H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyZVRMIZCAHJKVOU-LJIZCISZSA-N
XLogP0.40
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(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
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(2-octadecoxyethoxy)ethylsulfanyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10974510
(3R,4S,5R,6R)-2-(2-deuteriooctylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91123758
(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 71696309
(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102382298
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810
(2R,3R,4S,5R,6R)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10386520

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol (CID 87892363) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol is CCCCCCCCOCCNS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol?
The InChIKey is ZVRMIZCAHJKVOU-LJIZCISZSA-N. The full InChI is InChI=1S/C16H33NO6S/c1-2-3-4-5-6-7-9-22-10-8-17-24-16-15(21)14(20)13(19)12(11-18)23-16/h12-21H,2-11H2,1H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol has a molecular weight of 367.51 g/mol, XLogP of 0.40, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-octoxyethylamino)sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 87892363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).