(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid

C18H30O12S6 — CID 121284693

IUPAC(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
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
InChIInChI=1S/C18H30O12S6/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)/t15-,16-,17+,18+/m0/s1
InChIKeyRFLOITIFHVVPBL-WNRNVDISSA-N
MW630.83 g/mol
LogP1.92
Rot. Bonds19

About (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid

(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid (PubChem CID 121284693) has the molecular formula C18H30O12S6 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
PubChem CID121284693
Molecular FormulaC18H30O12S6
Molecular Weight630.83 g/mol
Exact Mass630.01
IUPAC Name(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid
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
InChIInChI=1S/C18H30O12S6/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)/t15-,16-,17+,18+/m0/s1
InChIKeyRFLOITIFHVVPBL-WNRNVDISSA-N
XLogP1.92
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid with MolForge

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Related Compounds

disodium;(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 160610546
3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
CID 21416789
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
CID 11760214
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
1-(ethylamino)ethyl acetate;hydrochloride
CID 174667406
(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
CID 141029389
2-methyl-3-sulfinopropanoic acid
CID 2828757
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
The IUPAC name of (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid (CID 121284693) is (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid.
What is the SMILES notation for (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
The canonical SMILES for (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid 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.
What is the InChIKey of (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
The InChIKey is RFLOITIFHVVPBL-WNRNVDISSA-N. The full InChI is InChI=1S/C18H30O12S6/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)/t15-,16-,17+,18+/m0/s1.
What are the key properties of (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid?
(2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid has a molecular weight of 630.83 g/mol, XLogP of 1.92, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-diacetyloxy-4-[2-[[(2R,3S)-2,3-diacetyloxy-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinic acid is sourced from PubChem (CID 121284693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).