(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one

C19H34O4Si — CID 59015196

IUPAC(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
SMILESCC(C)=CC(=O)C[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C19H34O4Si/c1-12(2)10-15(20)11-16-13(3)17(14(4)18(21)22-16)23-24(8,9)19(5,6)7/h10,13-14,16-17H,11H2,1-9H3/t13-,14+,16-,17+/m0/s1
InChIKeyDOLRTBIJKDNVIH-HDEZJCGLSA-N
MW354.56 g/mol
LogP4.50
Rot. Bonds5

About (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one

(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one (PubChem CID 59015196) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
PubChem CID59015196
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
SMILESCC(C)=CC(=O)C[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C19H34O4Si/c1-12(2)10-15(20)11-16-13(3)17(14(4)18(21)22-16)23-24(8,9)19(5,6)7/h10,13-14,16-17H,11H2,1-9H3/t13-,14+,16-,17+/m0/s1
InChIKeyDOLRTBIJKDNVIH-HDEZJCGLSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one?
The IUPAC name of (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one (CID 59015196) is (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one.
What is the SMILES notation for (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one?
The canonical SMILES for (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one is CC(C)=CC(=O)C[C@@H]1OC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one?
The InChIKey is DOLRTBIJKDNVIH-HDEZJCGLSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-12(2)10-15(20)11-16-13(3)17(14(4)18(21)22-16)23-24(8,9)19(5,6)7/h10,13-14,16-17H,11H2,1-9H3/t13-,14+,16-,17+/m0/s1.
What are the key properties of (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one?
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one has a molecular weight of 354.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one is sourced from PubChem (CID 59015196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).