[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate

C20H26O8S — CID 135021310

IUPAC[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1SCc1ccccc1
InChIInChI=1S/C20H26O8S/c1-12(21)25-10-16-17(26-13(2)22)18(27-14(3)23)19(20(24-4)28-16)29-11-15-8-6-5-7-9-15/h5-9,16-20H,10-11H2,1-4H3/t16?,17-,18?,19?,20-/m1/s1
InChIKeyQNYRUNKIOBXGGB-SHYKQCSQSA-N
MW426.49 g/mol
LogP2.09
Rot. Bonds8

About [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate

[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 135021310) has the molecular formula C20H26O8S and a molecular weight of 426.49 g/mol. Its IUPAC name is [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
PubChem CID135021310
Molecular FormulaC20H26O8S
Molecular Weight426.49 g/mol
Exact Mass426.13
IUPAC Name[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1SCc1ccccc1
InChIInChI=1S/C20H26O8S/c1-12(21)25-10-16-17(26-13(2)22)18(27-14(3)23)19(20(24-4)28-16)29-11-15-8-6-5-7-9-15/h5-9,16-20H,10-11H2,1-4H3/t16?,17-,18?,19?,20-/m1/s1
InChIKeyQNYRUNKIOBXGGB-SHYKQCSQSA-N
XLogP2.09
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate (CID 135021310) is [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1SCc1ccccc1.
What is the InChIKey of [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is QNYRUNKIOBXGGB-SHYKQCSQSA-N. The full InChI is InChI=1S/C20H26O8S/c1-12(21)25-10-16-17(26-13(2)22)18(27-14(3)23)19(20(24-4)28-16)29-11-15-8-6-5-7-9-15/h5-9,16-20H,10-11H2,1-4H3/t16?,17-,18?,19?,20-/m1/s1.
What are the key properties of [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate?
[(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 426.49 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3,4-diacetyloxy-5-benzylsulfanyl-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135021310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).