tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate

C26H48BClO5Si — CID 153431387

IUPACtert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC[C@@H](Cl)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48BClO5Si/c1-23(2,3)30-22(29)16-18(32-34(10,11)24(4,5)6)12-13-21(28)27-31-20-15-17-14-19(25(17,7)8)26(20,9)33-27/h17-21H,12-16H2,1-11H3/t17?,18-,19?,20+,21+,26-/m0/s1
InChIKeyIGECAYLIZBERQG-OEHQHGNMSA-N
MW515.02 g/mol
LogP6.76
Rot. Bonds8

About tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate

tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate (PubChem CID 153431387) has the molecular formula C26H48BClO5Si and a molecular weight of 515.02 g/mol. Its IUPAC name is tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
PubChem CID153431387
Molecular FormulaC26H48BClO5Si
Molecular Weight515.02 g/mol
Exact Mass514.31
IUPAC Nametert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC[C@@H](Cl)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48BClO5Si/c1-23(2,3)30-22(29)16-18(32-34(10,11)24(4,5)6)12-13-21(28)27-31-20-15-17-14-19(25(17,7)8)26(20,9)33-27/h17-21H,12-16H2,1-11H3/t17?,18-,19?,20+,21+,26-/m0/s1
InChIKeyIGECAYLIZBERQG-OEHQHGNMSA-N
XLogP6.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
The IUPAC name of tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate (CID 153431387) is tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate.
What is the SMILES notation for tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
The canonical SMILES for tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate is CC(C)(C)OC(=O)C[C@H](CC[C@@H](Cl)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
The InChIKey is IGECAYLIZBERQG-OEHQHGNMSA-N. The full InChI is InChI=1S/C26H48BClO5Si/c1-23(2,3)30-22(29)16-18(32-34(10,11)24(4,5)6)12-13-21(28)27-31-20-15-17-14-19(25(17,7)8)26(20,9)33-27/h17-21H,12-16H2,1-11H3/t17?,18-,19?,20+,21+,26-/m0/s1.
What are the key properties of tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate?
tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate has a molecular weight of 515.02 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate is sourced from PubChem (CID 153431387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).