[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane

C42H82O5SSi3 — CID 102374439

IUPAC[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C42H82O5SSi3/c1-20-48-42-41(47-51(34(14)15,35(16)17)36(18)19)40(46-50(31(8)9,32(10)11)33(12)13)39(45-49(28(2)3,29(4)5)30(6)7)38(44-42)27-43-26-37-24-22-21-23-25-37/h21-25,28-36,38-42H,20,26-27H2,1-19H3/t38-,39-,40+,41-,42+/m1/s1
InChIKeyXXPBYSCSKXLCGW-DJLQKWJRSA-N
MW783.44 g/mol
LogP13.36
Rot. Bonds21

About [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane

[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane (PubChem CID 102374439) has the molecular formula C42H82O5SSi3 and a molecular weight of 783.44 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane
PubChem CID102374439
Molecular FormulaC42H82O5SSi3
Molecular Weight783.44 g/mol
Exact Mass782.52
IUPAC Name[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C42H82O5SSi3/c1-20-48-42-41(47-51(34(14)15,35(16)17)36(18)19)40(46-50(31(8)9,32(10)11)33(12)13)39(45-49(28(2)3,29(4)5)30(6)7)38(44-42)27-43-26-37-24-22-21-23-25-37/h21-25,28-36,38-42H,20,26-27H2,1-19H3/t38-,39-,40+,41-,42+/m1/s1
InChIKeyXXPBYSCSKXLCGW-DJLQKWJRSA-N
XLogP13.36
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.44
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-trimethoxy-6-(phenylmethoxymethyl)oxane
CID 102377923
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
[6-ethylsulfanyl-3,4,5-tris[tri(propan-2-yl)silyloxy]oxan-2-yl]methyl 3,5-diacetyloxy-4-phenylmethoxybenzoate
CID 77138995
2-ethylsulfanyl-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxane
CID 71142584
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 122376699
(3aS,4R,6S,7R,7aS)-6-ethylsulfanyl-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 100977160
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
(2S,3S,4R,5R,6R)-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11051275
(3S,4S,6S)-6-ethylsulfanyl-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 70898350
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane (CID 102374439) is [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is XXPBYSCSKXLCGW-DJLQKWJRSA-N. The full InChI is InChI=1S/C42H82O5SSi3/c1-20-48-42-41(47-51(34(14)15,35(16)17)36(18)19)40(46-50(31(8)9,32(10)11)33(12)13)39(45-49(28(2)3,29(4)5)30(6)7)38(44-42)27-43-26-37-24-22-21-23-25-37/h21-25,28-36,38-42H,20,26-27H2,1-19H3/t38-,39-,40+,41-,42+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane?
[(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 783.44 g/mol, XLogP of 13.36, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-(phenylmethoxymethyl)-3,5-bis[tri(propan-2-yl)silyloxy]oxan-4-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 102374439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).