tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane

C46H53ClO5Si — CID 90086857

IUPACtert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane
SMILESCC[C@H]1OC(c2cc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(Cl)c(OC)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C46H53ClO5Si/c1-7-40-33(2)43(49-30-34-20-12-8-13-21-34)45(50-31-35-22-14-9-15-23-35)44(52-40)36-28-37(42(47)41(29-36)48-6)32-51-53(46(3,4)5,38-24-16-10-17-25-38)39-26-18-11-19-27-39/h8-29,33,40,43-45H,7,30-32H2,1-6H3/t33-,40-,43+,44?,45?/m1/s1
InChIKeyAWKBFLSZDMWDIQ-PVYNEIIZSA-N
MW749.46 g/mol
LogP10.08
Rot. Bonds14

About tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane

tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane (PubChem CID 90086857) has the molecular formula C46H53ClO5Si and a molecular weight of 749.46 g/mol. Its IUPAC name is tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane
PubChem CID90086857
Molecular FormulaC46H53ClO5Si
Molecular Weight749.46 g/mol
Exact Mass748.34
IUPAC Nametert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane
SMILESCC[C@H]1OC(c2cc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(Cl)c(OC)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C46H53ClO5Si/c1-7-40-33(2)43(49-30-34-20-12-8-13-21-34)45(50-31-35-22-14-9-15-23-35)44(52-40)36-28-37(42(47)41(29-36)48-6)32-51-53(46(3,4)5,38-24-16-10-17-25-38)39-26-18-11-19-27-39/h8-29,33,40,43-45H,7,30-32H2,1-6H3/t33-,40-,43+,44?,45?/m1/s1
InChIKeyAWKBFLSZDMWDIQ-PVYNEIIZSA-N
XLogP10.08
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.46
LogP ≤ 510.08
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 tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane (CID 90086857) is tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane is CC[C@H]1OC(c2cc(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c(Cl)c(OC)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane?
The InChIKey is AWKBFLSZDMWDIQ-PVYNEIIZSA-N. The full InChI is InChI=1S/C46H53ClO5Si/c1-7-40-33(2)43(49-30-34-20-12-8-13-21-34)45(50-31-35-22-14-9-15-23-35)44(52-40)36-28-37(42(47)41(29-36)48-6)32-51-53(46(3,4)5,38-24-16-10-17-25-38)39-26-18-11-19-27-39/h8-29,33,40,43-45H,7,30-32H2,1-6H3/t33-,40-,43+,44?,45?/m1/s1.
What are the key properties of tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane?
tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane has a molecular weight of 749.46 g/mol, XLogP of 10.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-chloro-5-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methoxyphenyl]methoxy]-diphenylsilane is sourced from PubChem (CID 90086857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).