disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate

C18H29Na2O12S6+ — CID 160610546

IUPACdisodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
SMILESCC(=O)O[C@@H](CSSCCSSC[C@H](OC(C)=O)[C@@H](CS(=O)O)OC(C)=O)[C@@H](CS(=O)[O-])OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C18H30O12S6.2Na/c1-11(19)27-15(17(9-35(23)24)29-13(3)21)7-33-31-5-6-32-34-8-16(28-12(2)20)18(10-36(25)26)30-14(4)22;;/h15-18H,5-10H2,1-4H3,(H,23,24)(H,25,26);;/q;2*+1/p-1/t15-,16-,17+,18+;;/m0../s1
InChIKeyNHEZHOPPCDJEIF-JOZQHEMPSA-M
MW675.80 g/mol
LogP-4.42
Rot. Bonds19

About disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate

disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate (PubChem CID 160610546) has the molecular formula C18H29Na2O12S6+ and a molecular weight of 675.80 g/mol. Its IUPAC name is disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate.

Molecular Properties

Compound Namedisodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
PubChem CID160610546
Molecular FormulaC18H29Na2O12S6+
Molecular Weight675.80 g/mol
Exact Mass674.98
IUPAC Namedisodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
SMILESCC(=O)O[C@@H](CSSCCSSC[C@H](OC(C)=O)[C@@H](CS(=O)O)OC(C)=O)[C@@H](CS(=O)[O-])OC(C)=O.[Na+].[Na+]
InChIInChI=1S/C18H30O12S6.2Na/c1-11(19)27-15(17(9-35(23)24)29-13(3)21)7-33-31-5-6-32-34-8-16(28-12(2)20)18(10-36(25)26)30-14(4)22;;/h15-18H,5-10H2,1-4H3,(H,23,24)(H,25,26);;/q;2*+1/p-1/t15-,16-,17+,18+;;/m0../s1
InChIKeyNHEZHOPPCDJEIF-JOZQHEMPSA-M
XLogP-4.42
TPSA182.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 5-4.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
CID 121284693
disodium;(2S,3S)-4-[[(2S,3S)-2,3-dihydroxy-4-sulfinobutyl]disulfanyl]-2,3-dihydroxybutane-1-sulfinate
CID 157191925
disodium;(3S)-3-amino-4-[2-[[(2S)-2-amino-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807817
3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
CID 21416789
disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807799
sodium;ethyl acetate;hydrogen sulfite
CID 174398967
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid
CID 174363063
disodium;(2R)-2-amino-4-[[(3R)-3-amino-4-sulfinatobutyl]disulfanyl]butane-1-sulfinate
CID 140807842
[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
CID 174649622
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
The IUPAC name of disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate (CID 160610546) is disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate.
What is the SMILES notation for disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
The canonical SMILES for disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate is CC(=O)O[C@@H](CSSCCSSC[C@H](OC(C)=O)[C@@H](CS(=O)O)OC(C)=O)[C@@H](CS(=O)[O-])OC(C)=O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
The InChIKey is NHEZHOPPCDJEIF-JOZQHEMPSA-M. The full InChI is InChI=1S/C18H30O12S6.2Na/c1-11(19)27-15(17(9-35(23)24)29-13(3)21)7-33-31-5-6-32-34-8-16(28-12(2)20)18(10-36(25)26)30-14(4)22;;/h15-18H,5-10H2,1-4H3,(H,23,24)(H,25,26);;/q;2*+1/p-1/t15-,16-,17+,18+;;/m0../s1.
What are the key properties of disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate?
disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate has a molecular weight of 675.80 g/mol, XLogP of -4.42, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate is sourced from PubChem (CID 160610546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).