[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate

C27H32O4S2 — CID 10672518

IUPAC[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate
SMILESCC[C@@H](COC(=O)c1ccccc1)[C@@H](CCC(C)=C1SCCCS1)OC(=O)c1ccccc1
InChIInChI=1S/C27H32O4S2/c1-3-21(19-30-25(28)22-11-6-4-7-12-22)24(31-26(29)23-13-8-5-9-14-23)16-15-20(2)27-32-17-10-18-33-27/h4-9,11-14,21,24H,3,10,15-19H2,1-2H3/t21-,24+/m0/s1
InChIKeyLLXADNWVILUWJJ-XUZZJYLKSA-N
MW484.68 g/mol
LogP6.98
Rot. Bonds10

About [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate

[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate (PubChem CID 10672518) has the molecular formula C27H32O4S2 and a molecular weight of 484.68 g/mol. Its IUPAC name is [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate
PubChem CID10672518
Molecular FormulaC27H32O4S2
Molecular Weight484.68 g/mol
Exact Mass484.17
IUPAC Name[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate
SMILESCC[C@@H](COC(=O)c1ccccc1)[C@@H](CCC(C)=C1SCCCS1)OC(=O)c1ccccc1
InChIInChI=1S/C27H32O4S2/c1-3-21(19-30-25(28)22-11-6-4-7-12-22)24(31-26(29)23-13-8-5-9-14-23)16-15-20(2)27-32-17-10-18-33-27/h4-9,11-14,21,24H,3,10,15-19H2,1-2H3/t21-,24+/m0/s1
InChIKeyLLXADNWVILUWJJ-XUZZJYLKSA-N
XLogP6.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Trimethylpentanediyl dibenzoate
CID 107080
5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2893657
1,3-Butylene glycol dibenzoate
CID 285100
Methyl 2-[(4-hydroxy-2-oxo-6-phenyl-pyran-3-yl)sulfanylmethyl]benzoate
CID 54720007
3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate
CID 569453
[6-(Benzoyloxymethyl)dithiin-3-yl]methyl benzoate
CID 462613
3-[(2-Isobutoxycarbonyl)benzylthio]-4-hydroxy-6-phenylpyran-2-one
CID 54717252
Isopropyl 2-[(4-hydroxy-2-oxo-6-phenyl-pyran-3-yl)sulfanylmethyl]benzoate
CID 54720008
Propanedioic acid, (4-(benzoyloxy)-1,3-dithiolan-2-ylidene)-, bis(1-methylethyl) ester
CID 3046397
2,4-Pentanediol, dibenzoate
CID 12265815
[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
CID 258078
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl benzoate
CID 2895288

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate?
The IUPAC name of [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate (CID 10672518) is [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate.
What is the SMILES notation for [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate?
The canonical SMILES for [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate is CC[C@@H](COC(=O)c1ccccc1)[C@@H](CCC(C)=C1SCCCS1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate?
The InChIKey is LLXADNWVILUWJJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H32O4S2/c1-3-21(19-30-25(28)22-11-6-4-7-12-22)24(31-26(29)23-13-8-5-9-14-23)16-15-20(2)27-32-17-10-18-33-27/h4-9,11-14,21,24H,3,10,15-19H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate?
[(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate has a molecular weight of 484.68 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-benzoyloxy-6-(1,3-dithian-2-ylidene)-2-ethylheptyl] benzoate is sourced from PubChem (CID 10672518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).