(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid

C20H30O10S — CID 174704327

IUPAC(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
SMILESCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C20H30O10S/c1-2-3-4-5-9-12-16(22)28-19-18(24)17(23)15(13-21)30-20(19,31(25,26)27)29-14-10-7-6-8-11-14/h6-8,10-11,15,17-19,21,23-24H,2-5,9,12-13H2,1H3,(H,25,26,27)/t15-,17-,18+,19+,20-/m1/s1
InChIKeyUUUPHOFLUIWFQA-LFZDHENXSA-N
MW462.52 g/mol
LogP0.99
Rot. Bonds11

About (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid

(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid (PubChem CID 174704327) has the molecular formula C20H30O10S and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
PubChem CID174704327
Molecular FormulaC20H30O10S
Molecular Weight462.52 g/mol
Exact Mass462.16
IUPAC Name(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
SMILESCCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C20H30O10S/c1-2-3-4-5-9-12-16(22)28-19-18(24)17(23)15(13-21)30-20(19,31(25,26)27)29-14-10-7-6-8-11-14/h6-8,10-11,15,17-19,21,23-24H,2-5,9,12-13H2,1H3,(H,25,26,27)/t15-,17-,18+,19+,20-/m1/s1
InChIKeyUUUPHOFLUIWFQA-LFZDHENXSA-N
XLogP0.99
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 78392981
[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
CID 18391535
[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate
CID 102600776
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
CID 99651746
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid?
The IUPAC name of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid (CID 174704327) is (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid.
What is the SMILES notation for (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid?
The canonical SMILES for (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid is CCCCCCCC(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid?
The InChIKey is UUUPHOFLUIWFQA-LFZDHENXSA-N. The full InChI is InChI=1S/C20H30O10S/c1-2-3-4-5-9-12-16(22)28-19-18(24)17(23)15(13-21)30-20(19,31(25,26)27)29-14-10-7-6-8-11-14/h6-8,10-11,15,17-19,21,23-24H,2-5,9,12-13H2,1H3,(H,25,26,27)/t15-,17-,18+,19+,20-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid?
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid has a molecular weight of 462.52 g/mol, XLogP of 0.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid is sourced from PubChem (CID 174704327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).