methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate

C28H60O7Si3 — CID 11072029

IUPACmethyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O7Si3/c1-25(2,3)36(13,14)31-19-20(34-37(15,16)26(4,5)6)21(35-38(17,18)27(7,8)9)22-23(24(29)30-12)33-28(10,11)32-22/h20-23H,19H2,1-18H3/t20-,21-,22+,23+/m1/s1
InChIKeyNXRKBOFAQYRFFI-LUKWVAJMSA-N
MW593.04 g/mol
LogP7.48
Rot. Bonds10

About methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate (PubChem CID 11072029) has the molecular formula C28H60O7Si3 and a molecular weight of 593.04 g/mol. Its IUPAC name is methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate
PubChem CID11072029
Molecular FormulaC28H60O7Si3
Molecular Weight593.04 g/mol
Exact Mass592.36
IUPAC Namemethyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O7Si3/c1-25(2,3)36(13,14)31-19-20(34-37(15,16)26(4,5)6)21(35-38(17,18)27(7,8)9)22-23(24(29)30-12)33-28(10,11)32-22/h20-23H,19H2,1-18H3/t20-,21-,22+,23+/m1/s1
InChIKeyNXRKBOFAQYRFFI-LUKWVAJMSA-N
XLogP7.48
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 57.48
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 methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate (CID 11072029) is methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is NXRKBOFAQYRFFI-LUKWVAJMSA-N. The full InChI is InChI=1S/C28H60O7Si3/c1-25(2,3)36(13,14)31-19-20(34-37(15,16)26(4,5)6)21(35-38(17,18)27(7,8)9)22-23(24(29)30-12)33-28(10,11)32-22/h20-23H,19H2,1-18H3/t20-,21-,22+,23+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 593.04 g/mol, XLogP of 7.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11072029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).