[(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane

C33H56BClO6SSi3 — CID 66606098

IUPAC[(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(B4OC(C)(C)C(C)(C)O4)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C33H56BClO6SSi3/c1-15-26-29(37-43(6,7)8)31(39-45(12,13)14)30(38-44(9,10)11)28(36-26)22-16-18-25(35)23(20-22)21-24-17-19-27(42-24)34-40-32(2,3)33(4,5)41-34/h16-20,26,28-31H,15,21H2,1-14H3/t26-,28+,29-,30+,31+/m1/s1
InChIKeyMQVHVQONZDIZAD-LUSCGSNMSA-N
MW711.39 g/mol
LogP8.80
Rot. Bonds11

About [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane

[(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane (PubChem CID 66606098) has the molecular formula C33H56BClO6SSi3 and a molecular weight of 711.39 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
PubChem CID66606098
Molecular FormulaC33H56BClO6SSi3
Molecular Weight711.39 g/mol
Exact Mass710.29
IUPAC Name[(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane
SMILESCC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(B4OC(C)(C)C(C)(C)O4)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C33H56BClO6SSi3/c1-15-26-29(37-43(6,7)8)31(39-45(12,13)14)30(38-44(9,10)11)28(36-26)22-16-18-25(35)23(20-22)21-24-17-19-27(42-24)34-40-32(2,3)33(4,5)41-34/h16-20,26,28-31H,15,21H2,1-14H3/t26-,28+,29-,30+,31+/m1/s1
InChIKeyMQVHVQONZDIZAD-LUSCGSNMSA-N
XLogP8.80
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.39
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
The IUPAC name of [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane (CID 66606098) is [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane is CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(B4OC(C)(C)C(C)(C)O4)s3)c2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
The InChIKey is MQVHVQONZDIZAD-LUSCGSNMSA-N. The full InChI is InChI=1S/C33H56BClO6SSi3/c1-15-26-29(37-43(6,7)8)31(39-45(12,13)14)30(38-44(9,10)11)28(36-26)22-16-18-25(35)23(20-22)21-24-17-19-27(42-24)34-40-32(2,3)33(4,5)41-34/h16-20,26,28-31H,15,21H2,1-14H3/t26-,28+,29-,30+,31+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane?
[(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane has a molecular weight of 711.39 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2-[4-chloro-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]phenyl]-6-ethyl-3,5-bis(trimethylsilyloxy)oxan-4-yl]oxy-trimethylsilane is sourced from PubChem (CID 66606098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).