[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate

C30H25Cl3O8 — CID 118018170

IUPAC[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate
SMILESC=C(O[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H25Cl3O8/c1-18-23(39-26(34)20-12-6-3-7-13-20)24(40-27(35)21-14-8-4-9-15-21)25(29(37-18)38-19(2)30(31,32)33)41-28(36)22-16-10-5-11-17-22/h3-18,23-25,29H,2H2,1H3/t18?,23-,24?,25-,29-/m0/s1
InChIKeyRBHRWHHXZYVRCI-PZRZXUEASA-N
MW619.88 g/mol
LogP6.31
Rot. Bonds8

About [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate

[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate (PubChem CID 118018170) has the molecular formula C30H25Cl3O8 and a molecular weight of 619.88 g/mol. Its IUPAC name is [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate
PubChem CID118018170
Molecular FormulaC30H25Cl3O8
Molecular Weight619.88 g/mol
Exact Mass618.06
IUPAC Name[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate
SMILESC=C(O[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H25Cl3O8/c1-18-23(39-26(34)20-12-6-3-7-13-20)24(40-27(35)21-14-8-4-9-15-21)25(29(37-18)38-19(2)30(31,32)33)41-28(36)22-16-10-5-11-17-22/h3-18,23-25,29H,2H2,1H3/t18?,23-,24?,25-,29-/m0/s1
InChIKeyRBHRWHHXZYVRCI-PZRZXUEASA-N
XLogP6.31
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate?
The IUPAC name of [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate (CID 118018170) is [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate?
The canonical SMILES for [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate is C=C(O[C@@H]1OC(C)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate?
The InChIKey is RBHRWHHXZYVRCI-PZRZXUEASA-N. The full InChI is InChI=1S/C30H25Cl3O8/c1-18-23(39-26(34)20-12-6-3-7-13-20)24(40-27(35)21-14-8-4-9-15-21)25(29(37-18)38-19(2)30(31,32)33)41-28(36)22-16-10-5-11-17-22/h3-18,23-25,29H,2H2,1H3/t18?,23-,24?,25-,29-/m0/s1.
What are the key properties of [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate?
[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate has a molecular weight of 619.88 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate is sourced from PubChem (CID 118018170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).