[(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate

C40H56O9Si — CID 44968060

IUPAC[(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)CCC
InChIInChI=1S/C40H56O9Si/c1-7-19-30(41)44-33-34(45-31(42)20-8-2)36-37(48-40(47-36)26-17-12-18-27-40)38(35(33)46-32(43)21-9-3)49-50(39(4,5)6,28-22-13-10-14-23-28)29-24-15-11-16-25-29/h10-11,13-16,22-25,33-38H,7-9,12,17-21,26-27H2,1-6H3/t33-,34-,35+,36+,37+,38-/m0/s1
InChIKeyAWKLDSWITYCJRK-RXTQGPJUSA-N
MW708.97 g/mol
LogP6.53
Rot. Bonds13

About [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate

[(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate (PubChem CID 44968060) has the molecular formula C40H56O9Si and a molecular weight of 708.97 g/mol. Its IUPAC name is [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate.

Molecular Properties

Compound Name[(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate
PubChem CID44968060
Molecular FormulaC40H56O9Si
Molecular Weight708.97 g/mol
Exact Mass708.37
IUPAC Name[(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)CCC
InChIInChI=1S/C40H56O9Si/c1-7-19-30(41)44-33-34(45-31(42)20-8-2)36-37(48-40(47-36)26-17-12-18-27-40)38(35(33)46-32(43)21-9-3)49-50(39(4,5)6,28-22-13-10-14-23-28)29-24-15-11-16-25-29/h10-11,13-16,22-25,33-38H,7-9,12,17-21,26-27H2,1-6H3/t33-,34-,35+,36+,37+,38-/m0/s1
InChIKeyAWKLDSWITYCJRK-RXTQGPJUSA-N
XLogP6.53
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate?
The IUPAC name of [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate (CID 44968060) is [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate.
What is the SMILES notation for [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate?
The canonical SMILES for [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate is CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OC(=O)CCC.
What is the InChIKey of [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate?
The InChIKey is AWKLDSWITYCJRK-RXTQGPJUSA-N. The full InChI is InChI=1S/C40H56O9Si/c1-7-19-30(41)44-33-34(45-31(42)20-8-2)36-37(48-40(47-36)26-17-12-18-27-40)38(35(33)46-32(43)21-9-3)49-50(39(4,5)6,28-22-13-10-14-23-28)29-24-15-11-16-25-29/h10-11,13-16,22-25,33-38H,7-9,12,17-21,26-27H2,1-6H3/t33-,34-,35+,36+,37+,38-/m0/s1.
What are the key properties of [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate?
[(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate has a molecular weight of 708.97 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6R,7R,7aR)-5,6-di(butanoyloxy)-7-[tert-butyl(diphenyl)silyl]oxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] butanoate is sourced from PubChem (CID 44968060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).