[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate

C33H44O11Si — CID 170518361

IUPAC[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H44O11Si/c1-21(19-39-45(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)40-32-31(43-25(5)37)30(42-24(4)36)29(41-23(3)35)28(44-32)20-38-22(2)34/h9-18,21,28-32H,19-20H2,1-8H3/t21-,28?,29-,30+,31?,32+/m1/s1
InChIKeyQQSZRKCMFHLVLI-BAOCKZRXSA-N
MW644.79 g/mol
LogP3.05
Rot. Bonds12

About [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 170518361) has the molecular formula C33H44O11Si and a molecular weight of 644.79 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID170518361
Molecular FormulaC33H44O11Si
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Name[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](O[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H44O11Si/c1-21(19-39-45(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)40-32-31(43-25(5)37)30(42-24(4)36)29(41-23(3)35)28(44-32)20-38-22(2)34/h9-18,21,28-32H,19-20H2,1-8H3/t21-,28?,29-,30+,31?,32+/m1/s1
InChIKeyQQSZRKCMFHLVLI-BAOCKZRXSA-N
XLogP3.05
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate (CID 170518361) is [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is QQSZRKCMFHLVLI-BAOCKZRXSA-N. The full InChI is InChI=1S/C33H44O11Si/c1-21(19-39-45(33(6,7)8,26-15-11-9-12-16-26)27-17-13-10-14-18-27)40-32-31(43-25(5)37)30(42-24(4)36)29(41-23(3)35)28(44-32)20-38-22(2)34/h9-18,21,28-32H,19-20H2,1-8H3/t21-,28?,29-,30+,31?,32+/m1/s1.
What are the key properties of [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate?
[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 644.79 g/mol, XLogP of 3.05, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,4,5-triacetyloxy-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 170518361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).