[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol

C24H40O12S4 — CID 158482853

IUPAC[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol
SMILESCC(=O)OC1C(SCS)OC[C@H](OC(C)=O)[C@@H]1C.CC(=O)OC1OC[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.SCS
InChIInChI=1S/C12H18O7.C11H18O5S2.CH4S2/c1-6-10(17-7(2)13)5-16-12(19-9(4)15)11(6)18-8(3)14;1-6-9(15-7(2)12)4-14-11(18-5-17)10(6)16-8(3)13;2-1-3/h6,10-12H,5H2,1-4H3;6,9-11,17H,4-5H2,1-3H3;2-3H,1H2/t6-,10-,11?,12?;6-,9-,10?,11?;/m00./s1
InChIKeyHHSSGTMNEMAJFP-FKKJIFPNSA-N
MW648.84 g/mol
LogP2.67
Rot. Bonds7

About [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol

[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol (PubChem CID 158482853) has the molecular formula C24H40O12S4 and a molecular weight of 648.84 g/mol. Its IUPAC name is [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol.

Molecular Properties

Compound Name[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol
PubChem CID158482853
Molecular FormulaC24H40O12S4
Molecular Weight648.84 g/mol
Exact Mass648.14
IUPAC Name[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol
SMILESCC(=O)OC1C(SCS)OC[C@H](OC(C)=O)[C@@H]1C.CC(=O)OC1OC[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.SCS
InChIInChI=1S/C12H18O7.C11H18O5S2.CH4S2/c1-6-10(17-7(2)13)5-16-12(19-9(4)15)11(6)18-8(3)14;1-6-9(15-7(2)12)4-14-11(18-5-17)10(6)16-8(3)13;2-1-3/h6,10-12H,5H2,1-4H3;6,9-11,17H,4-5H2,1-3H3;2-3H,1H2/t6-,10-,11?,12?;6-,9-,10?,11?;/m00./s1
InChIKeyHHSSGTMNEMAJFP-FKKJIFPNSA-N
XLogP2.67
TPSA149.96 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2,3,5,6-Tetrakis[1-(2-sulfanylpropanoyloxy)ethoxy]oxan-4-yl]methoxy]ethyl 2-sulfanylpropanoate
CID 58307850
[(3S,5S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;methanedithiol;[(3S,5S)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 164095854
Xyl2Ac3Ac4Ac(b1-4)Xyl2Ac3Ac(b)-SMe
CID 10918383
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate
CID 56956372
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate
CID 56958864
Ara2Ac3Ac4Ac(a1-4)Xyl2Ac3Ac(b)-SEt
CID 56965257
[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate
CID 102012962

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol?
The IUPAC name of [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol (CID 158482853) is [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol.
What is the SMILES notation for [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol?
The canonical SMILES for [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol is CC(=O)OC1C(SCS)OC[C@H](OC(C)=O)[C@@H]1C.CC(=O)OC1OC[C@H](OC(C)=O)[C@H](C)C1OC(C)=O.SCS.
What is the InChIKey of [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol?
The InChIKey is HHSSGTMNEMAJFP-FKKJIFPNSA-N. The full InChI is InChI=1S/C12H18O7.C11H18O5S2.CH4S2/c1-6-10(17-7(2)13)5-16-12(19-9(4)15)11(6)18-8(3)14;1-6-9(15-7(2)12)4-14-11(18-5-17)10(6)16-8(3)13;2-1-3/h6,10-12H,5H2,1-4H3;6,9-11,17H,4-5H2,1-3H3;2-3H,1H2/t6-,10-,11?,12?;6-,9-,10?,11?;/m00./s1.
What are the key properties of [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol?
[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol has a molecular weight of 648.84 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol is sourced from PubChem (CID 158482853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).