[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate

C12H18O7S2 — CID 162510937

IUPAC[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)CO[C@@H](SCS)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S2/c1-6(13)17-9-4-16-12(21-5-20)11(19-8(3)15)10(9)18-7(2)14/h9-12,20H,4-5H2,1-3H3/t9-,10?,11-,12-/m0/s1
InChIKeyJRQBIOKBSFUVCE-XHGCHNAGSA-N
MW338.40 g/mol
LogP0.76
Rot. Bonds5

About [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate

[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate (PubChem CID 162510937) has the molecular formula C12H18O7S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
PubChem CID162510937
Molecular FormulaC12H18O7S2
Molecular Weight338.40 g/mol
Exact Mass338.05
IUPAC Name[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
SMILESCC(=O)OC1[C@@H](OC(C)=O)CO[C@@H](SCS)[C@H]1OC(C)=O
InChIInChI=1S/C12H18O7S2/c1-6(13)17-9-4-16-12(21-5-20)11(19-8(3)15)10(9)18-7(2)14/h9-12,20H,4-5H2,1-3H3/t9-,10?,11-,12-/m0/s1
InChIKeyJRQBIOKBSFUVCE-XHGCHNAGSA-N
XLogP0.76
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-octylsulfanyloxan-3-yl] acetate
CID 13325466
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate (CID 162510937) is [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate is CC(=O)OC1[C@@H](OC(C)=O)CO[C@@H](SCS)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate?
The InChIKey is JRQBIOKBSFUVCE-XHGCHNAGSA-N. The full InChI is InChI=1S/C12H18O7S2/c1-6(13)17-9-4-16-12(21-5-20)11(19-8(3)15)10(9)18-7(2)14/h9-12,20H,4-5H2,1-3H3/t9-,10?,11-,12-/m0/s1.
What are the key properties of [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate?
[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate has a molecular weight of 338.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate is sourced from PubChem (CID 162510937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).