(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one

C22H42O5Si — CID 11165906

IUPAC(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one
SMILESC=CC[C@@H]1O[C@@H](CC(=O)[C@@H](OCOC)[C@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C22H42O5Si/c1-10-11-20-16(2)12-18(27-20)13-19(23)21(25-15-24-7)17(3)14-26-28(8,9)22(4,5)6/h10,16-18,20-21H,1,11-15H2,2-9H3/t16-,17+,18+,20-,21-/m0/s1
InChIKeyREYHHJPIOIUTGZ-SOMHSPELSA-N
MW414.66 g/mol
LogP4.96
Rot. Bonds12

About (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one

(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one (PubChem CID 11165906) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one.

Molecular Properties

Compound Name(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one
PubChem CID11165906
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Name(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one
SMILESC=CC[C@@H]1O[C@@H](CC(=O)[C@@H](OCOC)[C@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C22H42O5Si/c1-10-11-20-16(2)12-18(27-20)13-19(23)21(25-15-24-7)17(3)14-26-28(8,9)22(4,5)6/h10,16-18,20-21H,1,11-15H2,2-9H3/t16-,17+,18+,20-,21-/m0/s1
InChIKeyREYHHJPIOIUTGZ-SOMHSPELSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 102587273
(1S,6S,9R,13R,14S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosane-7,15-dione
CID 135070796
1-[Tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3,6,6-tetramethoxy-8-(2-methoxypropan-2-yloxy)-2-methyldodec-11-en-5-one
CID 10628432
1-[(4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-1-one
CID 11611003

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one?
The IUPAC name of (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one (CID 11165906) is (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one.
What is the SMILES notation for (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one?
The canonical SMILES for (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one is C=CC[C@@H]1O[C@@H](CC(=O)[C@@H](OCOC)[C@H](C)CO[Si](C)(C)C(C)(C)C)C[C@@H]1C.
What is the InChIKey of (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one?
The InChIKey is REYHHJPIOIUTGZ-SOMHSPELSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-10-11-20-16(2)12-18(27-20)13-19(23)21(25-15-24-7)17(3)14-26-28(8,9)22(4,5)6/h10,16-18,20-21H,1,11-15H2,2-9H3/t16-,17+,18+,20-,21-/m0/s1.
What are the key properties of (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one?
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one has a molecular weight of 414.66 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methyl-1-[(2R,4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]pentan-2-one is sourced from PubChem (CID 11165906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).