(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one

C19H36O4S2Si — CID 11101877

IUPAC(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
SMILESCC(C)(C[C@@H](O)[C@@H]1C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C19H36O4S2Si/c1-18(2,3)26(6,7)23-14-12-22-16(21)15(14)13(20)11-19(4,5)17-24-9-8-10-25-17/h13-15,17,20H,8-12H2,1-7H3/t13-,14-,15+/m1/s1
InChIKeyHOQKKKCONHWMMI-KFWWJZLASA-N
MW420.71 g/mol
LogP4.52
Rot. Bonds6

About (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one (PubChem CID 11101877) has the molecular formula C19H36O4S2Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
PubChem CID11101877
Molecular FormulaC19H36O4S2Si
Molecular Weight420.71 g/mol
Exact Mass420.18
IUPAC Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
SMILESCC(C)(C[C@@H](O)[C@@H]1C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C19H36O4S2Si/c1-18(2,3)26(6,7)23-14-12-22-16(21)15(14)13(20)11-19(4,5)17-24-9-8-10-25-17/h13-15,17,20H,8-12H2,1-7H3/t13-,14-,15+/m1/s1
InChIKeyHOQKKKCONHWMMI-KFWWJZLASA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11098823
methyl (2R,3S,4S,6S)-6-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-1,3-dithiolan-2-yl]-3-hydroxy-2,4-dimethylheptanoate
CID 134878529
(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11023182
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one
CID 10927946
(5-hydroxy-2,6-dimethylheptan-3-yl) (2R,3S,4R)-3-methoxy-4-methyl-5-(2-propan-2-yl-1,3-dithian-2-yl)-2-(2-trimethylsilylethoxymethyl)pentanoate
CID 177544882

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one?
The IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one (CID 11101877) is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one.
What is the SMILES notation for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one?
The canonical SMILES for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one is CC(C)(C[C@@H](O)[C@@H]1C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C)C1SCCCS1.
What is the InChIKey of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one?
The InChIKey is HOQKKKCONHWMMI-KFWWJZLASA-N. The full InChI is InChI=1S/C19H36O4S2Si/c1-18(2,3)26(6,7)23-14-12-22-16(21)15(14)13(20)11-19(4,5)17-24-9-8-10-25-17/h13-15,17,20H,8-12H2,1-7H3/t13-,14-,15+/m1/s1.
What are the key properties of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one?
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one has a molecular weight of 420.71 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]oxolan-2-one is sourced from PubChem (CID 11101877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).