[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate

C25H34O10S — CID 58849477

IUPAC[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCCCCSCc2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O10S/c1-16(26)31-14-21-22(32-17(2)27)23(33-18(3)28)24(34-19(4)29)25(35-21)30-12-8-9-13-36-15-20-10-6-5-7-11-20/h5-7,10-11,21-25H,8-9,12-15H2,1-4H3/t21?,22-,23+,24?,25-/m1/s1
InChIKeyMLDBURQKQCXOTE-OCYQVPGMSA-N
MW526.60 g/mol
LogP2.80
Rot. Bonds13

About [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate

[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate (PubChem CID 58849477) has the molecular formula C25H34O10S and a molecular weight of 526.60 g/mol. Its IUPAC name is [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate
PubChem CID58849477
Molecular FormulaC25H34O10S
Molecular Weight526.60 g/mol
Exact Mass526.19
IUPAC Name[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCCCCSCc2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H34O10S/c1-16(26)31-14-21-22(32-17(2)27)23(33-18(3)28)24(34-19(4)29)25(35-21)30-12-8-9-13-36-15-20-10-6-5-7-11-20/h5-7,10-11,21-25H,8-9,12-15H2,1-4H3/t21?,22-,23+,24?,25-/m1/s1
InChIKeyMLDBURQKQCXOTE-OCYQVPGMSA-N
XLogP2.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate (CID 58849477) is [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCCCCSCc2ccccc2)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate?
The InChIKey is MLDBURQKQCXOTE-OCYQVPGMSA-N. The full InChI is InChI=1S/C25H34O10S/c1-16(26)31-14-21-22(32-17(2)27)23(33-18(3)28)24(34-19(4)29)25(35-21)30-12-8-9-13-36-15-20-10-6-5-7-11-20/h5-7,10-11,21-25H,8-9,12-15H2,1-4H3/t21?,22-,23+,24?,25-/m1/s1.
What are the key properties of [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate?
[(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate has a molecular weight of 526.60 g/mol, XLogP of 2.80, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-3,4,5-triacetyloxy-6-(4-benzylsulfanylbutoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 58849477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).