[(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate

C23H40O8S — CID 58849474

IUPAC[(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate
SMILESCCCCSCCCCCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C23H40O8S/c1-6-7-13-32-14-11-9-8-10-12-27-23-22(30-19(5)26)16(2)21(29-18(4)25)20(31-23)15-28-17(3)24/h16,20-23H,6-15H2,1-5H3/t16-,20?,21-,22?,23+/m0/s1
InChIKeyCKEWZLDWQUULHX-MULSLBCISA-N
MW476.63 g/mol
LogP3.88
Rot. Bonds15

About [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate

[(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate (PubChem CID 58849474) has the molecular formula C23H40O8S and a molecular weight of 476.63 g/mol. Its IUPAC name is [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate
PubChem CID58849474
Molecular FormulaC23H40O8S
Molecular Weight476.63 g/mol
Exact Mass476.24
IUPAC Name[(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate
SMILESCCCCSCCCCCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C23H40O8S/c1-6-7-13-32-14-11-9-8-10-12-27-23-22(30-19(5)26)16(2)21(29-18(4)25)20(31-23)15-28-17(3)24/h16,20-23H,6-15H2,1-5H3/t16-,20?,21-,22?,23+/m0/s1
InChIKeyCKEWZLDWQUULHX-MULSLBCISA-N
XLogP3.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate (CID 58849474) is [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate is CCCCSCCCCCCO[C@@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate?
The InChIKey is CKEWZLDWQUULHX-MULSLBCISA-N. The full InChI is InChI=1S/C23H40O8S/c1-6-7-13-32-14-11-9-8-10-12-27-23-22(30-19(5)26)16(2)21(29-18(4)25)20(31-23)15-28-17(3)24/h16,20-23H,6-15H2,1-5H3/t16-,20?,21-,22?,23+/m0/s1.
What are the key properties of [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate?
[(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate has a molecular weight of 476.63 g/mol, XLogP of 3.88, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,5-diacetyloxy-6-(6-butylsulfanylhexoxy)-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58849474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).