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

C28H38O7Si — CID 11730960

IUPAC[(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C28H38O7Si/c1-19-25(33-20(2)29)24(35-27(31-7)26(19)34-21(3)30)18-32-36(28(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,24-27H,18H2,1-7H3/t19-,24-,25-,26+,27+/m0/s1
InChIKeyZBBRZKICAYDFFQ-VMHSGMROSA-N
MW514.69 g/mol
LogP3.43
Rot. Bonds8

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

[(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate (PubChem CID 11730960) has the molecular formula C28H38O7Si and a molecular weight of 514.69 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate
PubChem CID11730960
Molecular FormulaC28H38O7Si
Molecular Weight514.69 g/mol
Exact Mass514.24
IUPAC Name[(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C28H38O7Si/c1-19-25(33-20(2)29)24(35-27(31-7)26(19)34-21(3)30)18-32-36(28(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,24-27H,18H2,1-7H3/t19-,24-,25-,26+,27+/m0/s1
InChIKeyZBBRZKICAYDFFQ-VMHSGMROSA-N
XLogP3.43
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate (CID 11730960) is [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-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](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate?
The InChIKey is ZBBRZKICAYDFFQ-VMHSGMROSA-N. The full InChI is InChI=1S/C28H38O7Si/c1-19-25(33-20(2)29)24(35-27(31-7)26(19)34-21(3)30)18-32-36(28(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,19,24-27H,18H2,1-7H3/t19-,24-,25-,26+,27+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate?
[(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate has a molecular weight of 514.69 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 11730960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).