[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate

C32H42O11Si — CID 140806682

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H42O11Si/c1-21(33)38-20-27-28(40-22(2)34)29(41-23(3)35)30(42-24(4)36)31(43-27)37-18-19-39-44(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,27-31H,18-20H2,1-7H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyRBRRIGDVRFSZNT-PXPWAULYSA-N
MW630.76 g/mol
LogP2.66
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate (PubChem CID 140806682) has the molecular formula C32H42O11Si and a molecular weight of 630.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate
PubChem CID140806682
Molecular FormulaC32H42O11Si
Molecular Weight630.76 g/mol
Exact Mass630.25
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H42O11Si/c1-21(33)38-20-27-28(40-22(2)34)29(41-23(3)35)30(42-24(4)36)31(43-27)37-18-19-39-44(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,27-31H,18-20H2,1-7H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyRBRRIGDVRFSZNT-PXPWAULYSA-N
XLogP2.66
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate (CID 140806682) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate?
The InChIKey is RBRRIGDVRFSZNT-PXPWAULYSA-N. The full InChI is InChI=1S/C32H42O11Si/c1-21(33)38-20-27-28(40-22(2)34)29(41-23(3)35)30(42-24(4)36)31(43-27)37-18-19-39-44(32(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,27-31H,18-20H2,1-7H3/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate has a molecular weight of 630.76 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 140806682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).