[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate

C40H32Br4O10 — CID 145437280

IUPAC[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2Br)[C@@H](OC(=O)c2ccccc2Br)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C40H32Br4O10/c41-26-16-6-2-12-22(26)36(45)49-30-31(50-37(46)23-13-3-7-17-27(23)42)33(52-39(48)25-15-5-9-19-29(25)44)35-34(53-40(54-35)20-10-1-11-21-40)32(30)51-38(47)24-14-4-8-18-28(24)43/h2-9,12-19,30-35H,1,10-11,20-21H2/t30-,31+,32+,33-,34-,35+
InChIKeyOLGULIUTCPHGBP-ZXINYEGQSA-N
MW992.30 g/mol
LogP9.40
Rot. Bonds8

About [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate

[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate (PubChem CID 145437280) has the molecular formula C40H32Br4O10 and a molecular weight of 992.30 g/mol. Its IUPAC name is [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
PubChem CID145437280
Molecular FormulaC40H32Br4O10
Molecular Weight992.30 g/mol
Exact Mass987.87
IUPAC Name[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate
SMILESO=C(O[C@@H]1[C@H](OC(=O)c2ccccc2Br)[C@@H](OC(=O)c2ccccc2Br)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)c1ccccc1Br)c1ccccc1Br
InChIInChI=1S/C40H32Br4O10/c41-26-16-6-2-12-22(26)36(45)49-30-31(50-37(46)23-13-3-7-17-27(23)42)33(52-39(48)25-15-5-9-19-29(25)44)35-34(53-40(54-35)20-10-1-11-21-40)32(30)51-38(47)24-14-4-8-18-28(24)43/h2-9,12-19,30-35H,1,10-11,20-21H2/t30-,31+,32+,33-,34-,35+
InChIKeyOLGULIUTCPHGBP-ZXINYEGQSA-N
XLogP9.40
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.30
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate?
The IUPAC name of [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate (CID 145437280) is [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate.
What is the SMILES notation for [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate?
The canonical SMILES for [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate is O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2Br)[C@@H](OC(=O)c2ccccc2Br)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)c1ccccc1Br)c1ccccc1Br.
What is the InChIKey of [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate?
The InChIKey is OLGULIUTCPHGBP-ZXINYEGQSA-N. The full InChI is InChI=1S/C40H32Br4O10/c41-26-16-6-2-12-22(26)36(45)49-30-31(50-37(46)23-13-3-7-17-27(23)42)33(52-39(48)25-15-5-9-19-29(25)44)35-34(53-40(54-35)20-10-1-11-21-40)32(30)51-38(47)24-14-4-8-18-28(24)43/h2-9,12-19,30-35H,1,10-11,20-21H2/t30-,31+,32+,33-,34-,35+.
What are the key properties of [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate?
[(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate has a molecular weight of 992.30 g/mol, XLogP of 9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6R,7S,7aR)-5,6,7-tris[(2-bromobenzoyl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 2-bromobenzoate is sourced from PubChem (CID 145437280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).