[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate

C30H48O17Si — CID 134865933

IUPAC[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO[Si](C)(C)C(C)(C)C)O[C@@H]1OCC1O[C@@H](O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H48O17Si/c1-14(31)40-22-20(46-28(37)26(44-18(5)35)24(22)42-16(3)33)12-38-29-27(45-19(6)36)25(43-17(4)34)23(41-15(2)32)21(47-29)13-39-48(10,11)30(7,8)9/h20-29,37H,12-13H2,1-11H3/t20?,21?,22-,23-,24?,25?,26?,27?,28-,29+/m1/s1
InChIKeyYCQPHZYIFSKOBE-RSGWTKJRSA-N
MW708.78 g/mol
LogP1.06
Rot. Bonds12

About [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate

[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate (PubChem CID 134865933) has the molecular formula C30H48O17Si and a molecular weight of 708.78 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
PubChem CID134865933
Molecular FormulaC30H48O17Si
Molecular Weight708.78 g/mol
Exact Mass708.27
IUPAC Name[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO[Si](C)(C)C(C)(C)C)O[C@@H]1OCC1O[C@@H](O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C30H48O17Si/c1-14(31)40-22-20(46-28(37)26(44-18(5)35)24(22)42-16(3)33)12-38-29-27(45-19(6)36)25(43-17(4)34)23(41-15(2)32)21(47-29)13-39-48(10,11)30(7,8)9/h20-29,37H,12-13H2,1-11H3/t20?,21?,22-,23-,24?,25?,26?,27?,28-,29+/m1/s1
InChIKeyYCQPHZYIFSKOBE-RSGWTKJRSA-N
XLogP1.06
TPSA214.95 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate (CID 134865933) is [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](OC(C)=O)C(CO[Si](C)(C)C(C)(C)C)O[C@@H]1OCC1O[C@@H](O)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
The InChIKey is YCQPHZYIFSKOBE-RSGWTKJRSA-N. The full InChI is InChI=1S/C30H48O17Si/c1-14(31)40-22-20(46-28(37)26(44-18(5)35)24(22)42-16(3)33)12-38-29-27(45-19(6)36)25(43-17(4)34)23(41-15(2)32)21(47-29)13-39-48(10,11)30(7,8)9/h20-29,37H,12-13H2,1-11H3/t20?,21?,22-,23-,24?,25?,26?,27?,28-,29+/m1/s1.
What are the key properties of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate has a molecular weight of 708.78 g/mol, XLogP of 1.06, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-[[(2S,5R)-3,4,5-triacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 134865933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).