[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate

C38H60O9S — CID 90111817

IUPAC[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](COC(=O)CCCCC)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C38H60O9S/c1-5-9-13-14-21-27-34(42)47-37-36(46-33(41)26-18-12-8-4)35(45-32(40)25-17-11-7-3)30(28-43-31(39)24-16-10-6-2)44-38(37)48-29-22-19-15-20-23-29/h15,19-20,22-23,30,35-38H,5-14,16-18,21,24-28H2,1-4H3/t30-,35-,36+,37+,38-/m1/s1
InChIKeyRRRKIYWRLZJKPS-JNMVICHLSA-N
MW692.96 g/mol
LogP8.88
Rot. Bonds25

About [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate

[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate (PubChem CID 90111817) has the molecular formula C38H60O9S and a molecular weight of 692.96 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
PubChem CID90111817
Molecular FormulaC38H60O9S
Molecular Weight692.96 g/mol
Exact Mass692.40
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](COC(=O)CCCCC)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C38H60O9S/c1-5-9-13-14-21-27-34(42)47-37-36(46-33(41)26-18-12-8-4)35(45-32(40)25-17-11-7-3)30(28-43-31(39)24-16-10-6-2)44-38(37)48-29-22-19-15-20-23-29/h15,19-20,22-23,30,35-38H,5-14,16-18,21,24-28H2,1-4H3/t30-,35-,36+,37+,38-/m1/s1
InChIKeyRRRKIYWRLZJKPS-JNMVICHLSA-N
XLogP8.88
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate (CID 90111817) is [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](COC(=O)CCCCC)O[C@@H]1Sc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
The InChIKey is RRRKIYWRLZJKPS-JNMVICHLSA-N. The full InChI is InChI=1S/C38H60O9S/c1-5-9-13-14-21-27-34(42)47-37-36(46-33(41)26-18-12-8-4)35(45-32(40)25-17-11-7-3)30(28-43-31(39)24-16-10-6-2)44-38(37)48-29-22-19-15-20-23-29/h15,19-20,22-23,30,35-38H,5-14,16-18,21,24-28H2,1-4H3/t30-,35-,36+,37+,38-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate?
[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate has a molecular weight of 692.96 g/mol, XLogP of 8.88, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate is sourced from PubChem (CID 90111817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).