(2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C13H22O9S2 — CID 90352884

IUPAC(2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCSSCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1
InChIInChI=1S/C13H22O9S2/c1-3-23-24-6-21-13(12(18)19)4-8(15)10(17)11(22-13)9(16)5-20-7(2)14/h8-11,15-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10-,11?,13-/m1/s1
InChIKeyCFWNGBFXUHIBIB-HEMLXDJJSA-N
MW386.44 g/mol
LogP-0.42
Rot. Bonds9

About (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 90352884) has the molecular formula C13H22O9S2 and a molecular weight of 386.44 g/mol. Its IUPAC name is (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID90352884
Molecular FormulaC13H22O9S2
Molecular Weight386.44 g/mol
Exact Mass386.07
IUPAC Name(2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCCSSCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1
InChIInChI=1S/C13H22O9S2/c1-3-23-24-6-21-13(12(18)19)4-8(15)10(17)11(22-13)9(16)5-20-7(2)14/h8-11,15-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10-,11?,13-/m1/s1
InChIKeyCFWNGBFXUHIBIB-HEMLXDJJSA-N
XLogP-0.42
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
[(2R)-2-[(2R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] acetate
CID 118147027
methyl (2R,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-4,5-dihydroxy-2-[2-(4-methylphenoxy)ethoxy]oxane-2-carboxylate
CID 90352911
(2R,4R,5R,6R)-2-[(2R,3S,4R,5S)-5-amino-2,3,4,6-tetrahydroxyhexoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 91855219
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 91852318
(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-prop-2-enoxyoxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 5288661
(2R,4R,5R,6R)-6-[(1R)-2-[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-methoxycarbonyloxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 91857861
(2R,4R,5R)-6-[(2R)-1,2-dihydroxy-3-(methylamino)propyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylic acid
CID 121313131
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098
(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-prop-2-enoxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 5288662
(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 91850152
[(2S)-2-[(1R,3R)-2,3-dihydroxycyclopentyl]-2-hydroxyethyl] acetate
CID 130243888

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 90352884) is (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid is CCSSCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)C([C@H](O)COC(C)=O)O1.
What is the InChIKey of (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is CFWNGBFXUHIBIB-HEMLXDJJSA-N. The full InChI is InChI=1S/C13H22O9S2/c1-3-23-24-6-21-13(12(18)19)4-8(15)10(17)11(22-13)9(16)5-20-7(2)14/h8-11,15-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10-,11?,13-/m1/s1.
What are the key properties of (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 386.44 g/mol, XLogP of -0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-6-[(1R)-2-acetyloxy-1-hydroxyethyl]-2-[(ethyldisulfanyl)methoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90352884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).