[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate

C25H26O5S — CID 144905462

IUPAC[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate
SMILESC=C(OC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)S1)/C(C)=C/C
InChIInChI=1S/C25H26O5S/c1-4-17(2)18(3)29-23-15-21(30-25(27)20-13-9-6-10-14-20)22(31-23)16-28-24(26)19-11-7-5-8-12-19/h4-14,21-23H,3,15-16H2,1-2H3/b17-4+/t21-,22-,23?/m1/s1
InChIKeyWQTBAGNZRARXRK-FWVNUMEQSA-N
MW438.55 g/mol
LogP5.40
Rot. Bonds8

About [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate

[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate (PubChem CID 144905462) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate
PubChem CID144905462
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Name[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate
SMILESC=C(OC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)S1)/C(C)=C/C
InChIInChI=1S/C25H26O5S/c1-4-17(2)18(3)29-23-15-21(30-25(27)20-13-9-6-10-14-20)22(31-23)16-28-24(26)19-11-7-5-8-12-19/h4-14,21-23H,3,15-16H2,1-2H3/b17-4+/t21-,22-,23?/m1/s1
InChIKeyWQTBAGNZRARXRK-FWVNUMEQSA-N
XLogP5.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,3S,5R)-5-acetyloxy-2-(benzotriazol-1-yloxymethyl)thiolan-3-yl] benzoate
CID 129300017
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2R,5S)-3-acetyl-5-benzoyloxy-1,3-thiazolidin-2-yl]methyl benzoate
CID 10385399
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 144905449
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate (CID 144905462) is [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate is C=C(OC1C[C@@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)S1)/C(C)=C/C.
What is the InChIKey of [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate?
The InChIKey is WQTBAGNZRARXRK-FWVNUMEQSA-N. The full InChI is InChI=1S/C25H26O5S/c1-4-17(2)18(3)29-23-15-21(30-25(27)20-13-9-6-10-14-20)22(31-23)16-28-24(26)19-11-7-5-8-12-19/h4-14,21-23H,3,15-16H2,1-2H3/b17-4+/t21-,22-,23?/m1/s1.
What are the key properties of [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate?
[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate has a molecular weight of 438.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate is sourced from PubChem (CID 144905462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).