(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one

C21H44O6Si2 — CID 102575499

IUPAC(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H44O6Si2/c1-19(2,3)28(9,10)25-13-15(22)18(27-29(11,12)20(4,5)6)17(23)16-14-24-21(7,8)26-16/h16-18,23H,13-14H2,1-12H3/t16-,17-,18-/m1/s1
InChIKeyDUOTWOQDBRRJLE-KZNAEPCWSA-N
MW448.75 g/mol
LogP4.48
Rot. Bonds8

About (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one

(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (PubChem CID 102575499) has the molecular formula C21H44O6Si2 and a molecular weight of 448.75 g/mol. Its IUPAC name is (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
PubChem CID102575499
Molecular FormulaC21H44O6Si2
Molecular Weight448.75 g/mol
Exact Mass448.27
IUPAC Name(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H44O6Si2/c1-19(2,3)28(9,10)25-13-15(22)18(27-29(11,12)20(4,5)6)17(23)16-14-24-21(7,8)26-16/h16-18,23H,13-14H2,1-12H3/t16-,17-,18-/m1/s1
InChIKeyDUOTWOQDBRRJLE-KZNAEPCWSA-N
XLogP4.48
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.75
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The IUPAC name of (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (CID 102575499) is (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.
What is the SMILES notation for (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The canonical SMILES for (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is CC1(C)OC[C@H]([C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The InChIKey is DUOTWOQDBRRJLE-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H44O6Si2/c1-19(2,3)28(9,10)25-13-15(22)18(27-29(11,12)20(4,5)6)17(23)16-14-24-21(7,8)26-16/h16-18,23H,13-14H2,1-12H3/t16-,17-,18-/m1/s1.
What are the key properties of (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
(3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one has a molecular weight of 448.75 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is sourced from PubChem (CID 102575499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).