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

C21H44O6Si2 — CID 58479494

IUPAC(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-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-/m0/s1
InChIKeyDUOTWOQDBRRJLE-BZSNNMDCSA-N
MW448.75 g/mol
LogP4.48
Rot. Bonds8

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

(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (PubChem CID 58479494) has the molecular formula C21H44O6Si2 and a molecular weight of 448.75 g/mol. Its IUPAC name is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
PubChem CID58479494
Molecular FormulaC21H44O6Si2
Molecular Weight448.75 g/mol
Exact Mass448.27
IUPAC Name(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-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-/m0/s1
InChIKeyDUOTWOQDBRRJLE-BZSNNMDCSA-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 (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The IUPAC name of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one (CID 58479494) is (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one.
What is the SMILES notation for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The canonical SMILES for (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-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 (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
The InChIKey is DUOTWOQDBRRJLE-BZSNNMDCSA-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-/m0/s1.
What are the key properties of (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one?
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-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 (3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one is sourced from PubChem (CID 58479494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).