(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one

C19H36O4Si — CID 91018166

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
SMILESCC(=O)[C@H](CC=C(C)COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-15(14-22-18-10-8-9-13-21-18)11-12-17(16(2)20)23-24(6,7)19(3,4)5/h11,17-18H,8-10,12-14H2,1-7H3/t17-,18?/m0/s1
InChIKeyOZYLTHKIIRNUKD-ZENAZSQFSA-N
MW356.58 g/mol
LogP4.85
Rot. Bonds8

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one (PubChem CID 91018166) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
PubChem CID91018166
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
SMILESCC(=O)[C@H](CC=C(C)COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-15(14-22-18-10-8-9-13-21-18)11-12-17(16(2)20)23-24(6,7)19(3,4)5/h11,17-18H,8-10,12-14H2,1-7H3/t17-,18?/m0/s1
InChIKeyOZYLTHKIIRNUKD-ZENAZSQFSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one
CID 15726393
S-ethyl (Z,2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate
CID 10763660
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-one
CID 10875028
(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 11792617
S-ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(oxan-2-yloxy)hex-4-enethioate
CID 91012030

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one (CID 91018166) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one is CC(=O)[C@H](CC=C(C)COC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one?
The InChIKey is OZYLTHKIIRNUKD-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-15(14-22-18-10-8-9-13-21-18)11-12-17(16(2)20)23-24(6,7)19(3,4)5/h11,17-18H,8-10,12-14H2,1-7H3/t17-,18?/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one has a molecular weight of 356.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-2-one is sourced from PubChem (CID 91018166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).