[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate

C32H65FO5Si3 — CID 10416600

IUPAC[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate
SMILESC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H65FO5Si3/c1-24(21-23-35-39(11,12)30(2,3)4)36-29(34)26-19-20-27(37-40(13,14)31(5,6)7)25(18-17-22-33)28(26)38-41(15,16)32(8,9)10/h19,24-25,27-28H,17-18,20-23H2,1-16H3/t24-,25+,27+,28+/m0/s1
InChIKeyRZCNSAQUKQVPTA-PAVXMLEDSA-N
MW633.12 g/mol
LogP9.81
Rot. Bonds13

About [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate

[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate (PubChem CID 10416600) has the molecular formula C32H65FO5Si3 and a molecular weight of 633.12 g/mol. Its IUPAC name is [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate
PubChem CID10416600
Molecular FormulaC32H65FO5Si3
Molecular Weight633.12 g/mol
Exact Mass632.41
IUPAC Name[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate
SMILESC[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H65FO5Si3/c1-24(21-23-35-39(11,12)30(2,3)4)36-29(34)26-19-20-27(37-40(13,14)31(5,6)7)25(18-17-22-33)28(26)38-41(15,16)32(8,9)10/h19,24-25,27-28H,17-18,20-23H2,1-16H3/t24-,25+,27+,28+/m0/s1
InChIKeyRZCNSAQUKQVPTA-PAVXMLEDSA-N
XLogP9.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate?
The IUPAC name of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate (CID 10416600) is [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate is C[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCF)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate?
The InChIKey is RZCNSAQUKQVPTA-PAVXMLEDSA-N. The full InChI is InChI=1S/C32H65FO5Si3/c1-24(21-23-35-39(11,12)30(2,3)4)36-29(34)26-19-20-27(37-40(13,14)31(5,6)7)25(18-17-22-33)28(26)38-41(15,16)32(8,9)10/h19,24-25,27-28H,17-18,20-23H2,1-16H3/t24-,25+,27+,28+/m0/s1.
What are the key properties of [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate?
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate has a molecular weight of 633.12 g/mol, XLogP of 9.81, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 10416600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).