[(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate

C38H54O10Si — CID 44968068

IUPAC[(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate
SMILESCCCC(=O)OC1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)CCC)[C@H](O)[C@H]1OC(=O)CCC
InChIInChI=1S/C38H54O10Si/c1-8-18-28(39)44-33-32(43)34(45-29(40)19-9-2)37(36(47-31(42)21-11-4)35(33)46-30(41)20-10-3)48-49(38(5,6)7,26-22-14-12-15-23-26)27-24-16-13-17-25-27/h12-17,22-25,32-37,43H,8-11,18-21H2,1-7H3/t32-,33-,34-,35?,36-,37-/m1/s1
InChIKeyZXYKJWIEZLOQEU-DKGVLBRISA-N
MW698.93 g/mol
LogP5.15
Rot. Bonds16

About [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate

[(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate (PubChem CID 44968068) has the molecular formula C38H54O10Si and a molecular weight of 698.93 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate
PubChem CID44968068
Molecular FormulaC38H54O10Si
Molecular Weight698.93 g/mol
Exact Mass698.35
IUPAC Name[(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate
SMILESCCCC(=O)OC1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)CCC)[C@H](O)[C@H]1OC(=O)CCC
InChIInChI=1S/C38H54O10Si/c1-8-18-28(39)44-33-32(43)34(45-29(40)19-9-2)37(36(47-31(42)21-11-4)35(33)46-30(41)20-10-3)48-49(38(5,6)7,26-22-14-12-15-23-26)27-24-16-13-17-25-27/h12-17,22-25,32-37,43H,8-11,18-21H2,1-7H3/t32-,33-,34-,35?,36-,37-/m1/s1
InChIKeyZXYKJWIEZLOQEU-DKGVLBRISA-N
XLogP5.15
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate?
The IUPAC name of [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate (CID 44968068) is [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate.
What is the SMILES notation for [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate?
The canonical SMILES for [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate is CCCC(=O)OC1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(=O)CCC)[C@H](O)[C@H]1OC(=O)CCC.
What is the InChIKey of [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate?
The InChIKey is ZXYKJWIEZLOQEU-DKGVLBRISA-N. The full InChI is InChI=1S/C38H54O10Si/c1-8-18-28(39)44-33-32(43)34(45-29(40)19-9-2)37(36(47-31(42)21-11-4)35(33)46-30(41)20-10-3)48-49(38(5,6)7,26-22-14-12-15-23-26)27-24-16-13-17-25-27/h12-17,22-25,32-37,43H,8-11,18-21H2,1-7H3/t32-,33-,34-,35?,36-,37-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate?
[(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate has a molecular weight of 698.93 g/mol, XLogP of 5.15, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R,6R)-2,3,5-tri(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl] butanoate is sourced from PubChem (CID 44968068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).