[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate

C27H23IO7 — CID 71752677

IUPAC[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
SMILESCC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1I
InChIInChI=1S/C27H23IO7/c1-17-21(28)22(33-24(29)18-11-5-2-6-12-18)23(34-25(30)19-13-7-3-8-14-19)27(32-17)35-26(31)20-15-9-4-10-16-20/h2-17,21-23,27H,1H3/t17?,21-,22-,23?,27-/m0/s1
InChIKeyUVBWMMOQMFEMPI-HPLGJHTGSA-N
MW586.38 g/mol
LogP4.84
Rot. Bonds6

About [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate

[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate (PubChem CID 71752677) has the molecular formula C27H23IO7 and a molecular weight of 586.38 g/mol. Its IUPAC name is [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
PubChem CID71752677
Molecular FormulaC27H23IO7
Molecular Weight586.38 g/mol
Exact Mass586.05
IUPAC Name[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate
SMILESCC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1I
InChIInChI=1S/C27H23IO7/c1-17-21(28)22(33-24(29)18-11-5-2-6-12-18)23(34-25(30)19-13-7-3-8-14-19)27(32-17)35-26(31)20-15-9-4-10-16-20/h2-17,21-23,27H,1H3/t17?,21-,22-,23?,27-/m0/s1
InChIKeyUVBWMMOQMFEMPI-HPLGJHTGSA-N
XLogP4.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(3S,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-(3,3,3-trichloroprop-1-en-2-yloxy)oxan-3-yl] benzoate
CID 118018170
[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-6-methoxy-2-methyloxan-3-yl] benzoate
CID 11214317
[(2R,3S,4R)-2,4-dibenzoyloxy-5-bromooxolan-3-yl] benzoate
CID 135046318
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate?
The IUPAC name of [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate (CID 71752677) is [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate is CC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1I.
What is the InChIKey of [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate?
The InChIKey is UVBWMMOQMFEMPI-HPLGJHTGSA-N. The full InChI is InChI=1S/C27H23IO7/c1-17-21(28)22(33-24(29)18-11-5-2-6-12-18)23(34-25(30)19-13-7-3-8-14-19)27(32-17)35-26(31)20-15-9-4-10-16-20/h2-17,21-23,27H,1H3/t17?,21-,22-,23?,27-/m0/s1.
What are the key properties of [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate?
[(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate has a molecular weight of 586.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-2,3-dibenzoyloxy-5-iodo-6-methyloxan-4-yl] benzoate is sourced from PubChem (CID 71752677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).