[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate

C25H44O7Si — CID 91183663

IUPAC[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
SMILESC=CC[C@@H]1CC(=CC(=O)OC)[C@H](OC(=O)CC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H44O7Si/c1-12-14-19-15-18(16-21(27)28-8)22(31-20(26)13-2)25(29-9,32-19)24(6,7)17-30-33(10,11)23(3,4)5/h12,16,19,22H,1,13-15,17H2,2-11H3/t19-,22+,25-/m1/s1
InChIKeyMDQOPQSWKUSVMS-RZTXVSJASA-N
MW484.71 g/mol
LogP5.16
Rot. Bonds10

About [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate

[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate (PubChem CID 91183663) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
PubChem CID91183663
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
SMILESC=CC[C@@H]1CC(=CC(=O)OC)[C@H](OC(=O)CC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H44O7Si/c1-12-14-19-15-18(16-21(27)28-8)22(31-20(26)13-2)25(29-9,32-19)24(6,7)17-30-33(10,11)23(3,4)5/h12,16,19,22H,1,13-15,17H2,2-11H3/t19-,22+,25-/m1/s1
InChIKeyMDQOPQSWKUSVMS-RZTXVSJASA-N
XLogP5.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate (CID 91183663) is [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate is C=CC[C@@H]1CC(=CC(=O)OC)[C@H](OC(=O)CC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
The InChIKey is MDQOPQSWKUSVMS-RZTXVSJASA-N. The full InChI is InChI=1S/C25H44O7Si/c1-12-14-19-15-18(16-21(27)28-8)22(31-20(26)13-2)25(29-9,32-19)24(6,7)17-30-33(10,11)23(3,4)5/h12,16,19,22H,1,13-15,17H2,2-11H3/t19-,22+,25-/m1/s1.
What are the key properties of [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate has a molecular weight of 484.71 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate is sourced from PubChem (CID 91183663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).