[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate

C29H38O9Si — CID 2795280

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H38O9Si/c1-19(30)35-25-24(38-28(33-7)27(37-21(3)32)26(25)36-20(2)31)18-34-39(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-28H,18H2,1-7H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyYEJYGCSQLCXHSL-DFLSAPQXSA-N
MW558.70 g/mol
LogP2.73
Rot. Bonds9

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 2795280) has the molecular formula C29H38O9Si and a molecular weight of 558.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate
PubChem CID2795280
Molecular FormulaC29H38O9Si
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H38O9Si/c1-19(30)35-25-24(38-28(33-7)27(37-21(3)32)26(25)36-20(2)31)18-34-39(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-28H,18H2,1-7H3/t24-,25-,26+,27-,28+/m1/s1
InChIKeyYEJYGCSQLCXHSL-DFLSAPQXSA-N
XLogP2.73
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate (CID 2795280) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CO[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,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
The InChIKey is YEJYGCSQLCXHSL-DFLSAPQXSA-N. The full InChI is InChI=1S/C29H38O9Si/c1-19(30)35-25-24(38-28(33-7)27(37-21(3)32)26(25)36-20(2)31)18-34-39(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-28H,18H2,1-7H3/t24-,25-,26+,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 558.70 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 2795280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).