(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H44O10S — CID 129274471

IUPAC(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCS[C@@H]1OC[C@@](CO)(COC[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-34-22-20(29)21(30)23(12-25,14-32-22)13-31-11-16-18(27)19(28)17(26)15(10-24)33-16/h15-22,24-30H,2-14H2,1H3/t15?,16-,17-,18-,19?,20+,21?,22+,23-/m1/s1
InChIKeyNTGNMXQOEKHIGH-AWWIFENDSA-N
MW512.66 g/mol
LogP-0.61
Rot. Bonds15

About (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129274471) has the molecular formula C23H44O10S and a molecular weight of 512.66 g/mol. Its IUPAC name is (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID129274471
Molecular FormulaC23H44O10S
Molecular Weight512.66 g/mol
Exact Mass512.27
IUPAC Name(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCS[C@@H]1OC[C@@](CO)(COC[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-34-22-20(29)21(30)23(12-25,14-32-22)13-31-11-16-18(27)19(28)17(26)15(10-24)33-16/h15-22,24-30H,2-14H2,1H3/t15?,16-,17-,18-,19?,20+,21?,22+,23-/m1/s1
InChIKeyNTGNMXQOEKHIGH-AWWIFENDSA-N
XLogP-0.61
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 5-0.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-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
(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70796435
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-tetradecylsulfanyloxane-3,4-diol
CID 177410363
6-heptylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 129151889
(2R,3R,4R,5S,6S)-5-amino-6-hexylsulfanyl-2-(hydroxymethyl)oxane-3,4-diol
CID 70264169
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129274471) is (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCS[C@@H]1OC[C@@](CO)(COC[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NTGNMXQOEKHIGH-AWWIFENDSA-N. The full InChI is InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-34-22-20(29)21(30)23(12-25,14-32-22)13-31-11-16-18(27)19(28)17(26)15(10-24)33-16/h15-22,24-30H,2-14H2,1H3/t15?,16-,17-,18-,19?,20+,21?,22+,23-/m1/s1.
What are the key properties of (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 512.66 g/mol, XLogP of -0.61, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[[(3R,5S,6S)-4,5-dihydroxy-3-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129274471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).