[(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate

C34H70O4Si2 — CID 11786726

IUPAC[(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H](COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O4Si2/c1-19-20-29(37-39(15,16)33(9,10)11)27(4)22-25(2)21-26(3)23-28(5)30(24-36-31(35)32(6,7)8)38-40(17,18)34(12,13)14/h19,25-30H,1,20-24H2,2-18H3/t25-,26+,27-,28-,29-,30-/m0/s1
InChIKeyVQSYEDIBTSZZBE-CEIPDFQMSA-N
MW599.10 g/mol
LogP10.65
Rot. Bonds16

About [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate

[(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate (PubChem CID 11786726) has the molecular formula C34H70O4Si2 and a molecular weight of 599.10 g/mol. Its IUPAC name is [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate
PubChem CID11786726
Molecular FormulaC34H70O4Si2
Molecular Weight599.10 g/mol
Exact Mass598.48
IUPAC Name[(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H](COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O4Si2/c1-19-20-29(37-39(15,16)33(9,10)11)27(4)22-25(2)21-26(3)23-28(5)30(24-36-31(35)32(6,7)8)38-40(17,18)34(12,13)14/h19,25-30H,1,20-24H2,2-18H3/t25-,26+,27-,28-,29-,30-/m0/s1
InChIKeyVQSYEDIBTSZZBE-CEIPDFQMSA-N
XLogP10.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.10
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate (CID 11786726) is [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H](COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate?
The InChIKey is VQSYEDIBTSZZBE-CEIPDFQMSA-N. The full InChI is InChI=1S/C34H70O4Si2/c1-19-20-29(37-39(15,16)33(9,10)11)27(4)22-25(2)21-26(3)23-28(5)30(24-36-31(35)32(6,7)8)38-40(17,18)34(12,13)14/h19,25-30H,1,20-24H2,2-18H3/t25-,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate?
[(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate has a molecular weight of 599.10 g/mol, XLogP of 10.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,7S,9S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethyltridec-12-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11786726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).