[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate

C53H90O11SSi3 — CID 77138995

IUPAC[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate
SMILESCCSC1OC(COC(=O)c2cc(OC(C)=O)c(OCc3ccccc3)c(OC(C)=O)c2)C(O[Si](C(C)C)(C(C)C)C(C)C)C(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C53H90O11SSi3/c1-22-65-53-51(64-68(38(14)15,39(16)17)40(18)19)50(63-67(35(8)9,36(10)11)37(12)13)49(62-66(32(2)3,33(4)5)34(6)7)47(61-53)31-58-52(56)44-28-45(59-41(20)54)48(46(29-44)60-42(21)55)57-30-43-26-24-23-25-27-43/h23-29,32-40,47,49-51,53H,22,30-31H2,1-21H3
InChIKeyTXLKONWKNOEJQD-UHFFFAOYSA-N
MW1019.62 g/mol
LogP14.43
Rot. Bonds25

About [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate

[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate (PubChem CID 77138995) has the molecular formula C53H90O11SSi3 and a molecular weight of 1019.62 g/mol. Its IUPAC name is [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate
PubChem CID77138995
Molecular FormulaC53H90O11SSi3
Molecular Weight1019.62 g/mol
Exact Mass1018.55
IUPAC Name[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate
SMILESCCSC1OC(COC(=O)c2cc(OC(C)=O)c(OCc3ccccc3)c(OC(C)=O)c2)C(O[Si](C(C)C)(C(C)C)C(C)C)C(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C53H90O11SSi3/c1-22-65-53-51(64-68(38(14)15,39(16)17)40(18)19)50(63-67(35(8)9,36(10)11)37(12)13)49(62-66(32(2)3,33(4)5)34(6)7)47(61-53)31-58-52(56)44-28-45(59-41(20)54)48(46(29-44)60-42(21)55)57-30-43-26-24-23-25-27-43/h23-29,32-40,47,49-51,53H,22,30-31H2,1-21H3
InChIKeyTXLKONWKNOEJQD-UHFFFAOYSA-N
XLogP14.43
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.62
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate?
The IUPAC name of [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate (CID 77138995) is [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate?
The canonical SMILES for [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate is CCSC1OC(COC(=O)c2cc(OC(C)=O)c(OCc3ccccc3)c(OC(C)=O)c2)C(O[Si](C(C)C)(C(C)C)C(C)C)C(O[Si](C(C)C)(C(C)C)C(C)C)C1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate?
The InChIKey is TXLKONWKNOEJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90O11SSi3/c1-22-65-53-51(64-68(38(14)15,39(16)17)40(18)19)50(63-67(35(8)9,36(10)11)37(12)13)49(62-66(32(2)3,33(4)5)34(6)7)47(61-53)31-58-52(56)44-28-45(59-41(20)54)48(46(29-44)60-42(21)55)57-30-43-26-24-23-25-27-43/h23-29,32-40,47,49-51,53H,22,30-31H2,1-21H3.
What are the key properties of [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate?
[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate has a molecular weight of 1019.62 g/mol, XLogP of 14.43, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 77138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).