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

C34H48O9Si — CID 44968067

IUPAC[(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate
SMILESCCCC(=O)OC1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1OC(=O)CCC
InChIInChI=1S/C34H48O9Si/c1-7-16-25(35)40-30-28(38)29(39)31(33(42-27(37)18-9-3)32(30)41-26(36)17-8-2)43-44(34(4,5)6,23-19-12-10-13-20-23)24-21-14-11-15-22-24/h10-15,19-22,28-33,38-39H,7-9,16-18H2,1-6H3/t28-,29+,30+,31+,32?,33-/m0/s1
InChIKeyXHOKFVBLFJLRID-CEGQOFAVSA-N
MW628.84 g/mol
LogP3.80
Rot. Bonds13

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

[(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate (PubChem CID 44968067) has the molecular formula C34H48O9Si and a molecular weight of 628.84 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate
PubChem CID44968067
Molecular FormulaC34H48O9Si
Molecular Weight628.84 g/mol
Exact Mass628.31
IUPAC Name[(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate
SMILESCCCC(=O)OC1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1OC(=O)CCC
InChIInChI=1S/C34H48O9Si/c1-7-16-25(35)40-30-28(38)29(39)31(33(42-27(37)18-9-3)32(30)41-26(36)17-8-2)43-44(34(4,5)6,23-19-12-10-13-20-23)24-21-14-11-15-22-24/h10-15,19-22,28-33,38-39H,7-9,16-18H2,1-6H3/t28-,29+,30+,31+,32?,33-/m0/s1
InChIKeyXHOKFVBLFJLRID-CEGQOFAVSA-N
XLogP3.80
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate?
The IUPAC name of [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate (CID 44968067) is [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate.
What is the SMILES notation for [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate?
The canonical SMILES for [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate is CCCC(=O)OC1[C@@H](OC(=O)CCC)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)[C@H]1OC(=O)CCC.
What is the InChIKey of [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate?
The InChIKey is XHOKFVBLFJLRID-CEGQOFAVSA-N. The full InChI is InChI=1S/C34H48O9Si/c1-7-16-25(35)40-30-28(38)29(39)31(33(42-27(37)18-9-3)32(30)41-26(36)17-8-2)43-44(34(4,5)6,23-19-12-10-13-20-23)24-21-14-11-15-22-24/h10-15,19-22,28-33,38-39H,7-9,16-18H2,1-6H3/t28-,29+,30+,31+,32?,33-/m0/s1.
What are the key properties of [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate?
[(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate has a molecular weight of 628.84 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R,6S)-2,3-di(butanoyloxy)-4-[tert-butyl(diphenyl)silyl]oxy-5,6-dihydroxycyclohexyl] butanoate is sourced from PubChem (CID 44968067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).