[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate

C22H38O5Si — CID 23246070

IUPAC[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H38O5Si/c1-15-12-18(20-14-25-22(6,7)26-20)17(10-11-24-16(2)23)19(13-15)27-28(8,9)21(3,4)5/h10,13,18-20H,11-12,14H2,1-9H3/b17-10+/t18-,19-,20+/m0/s1
InChIKeyFUPQUGRPBUNSLY-LEYKGRAWSA-N
MW410.63 g/mol
LogP4.98
Rot. Bonds5

About [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate

[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate (PubChem CID 23246070) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
PubChem CID23246070
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1/[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H38O5Si/c1-15-12-18(20-14-25-22(6,7)26-20)17(10-11-24-16(2)23)19(13-15)27-28(8,9)21(3,4)5/h10,13,18-20H,11-12,14H2,1-9H3/b17-10+/t18-,19-,20+/m0/s1
InChIKeyFUPQUGRPBUNSLY-LEYKGRAWSA-N
XLogP4.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate with MolForge

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Related Compounds

methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
CID 134942019
(2E)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 135027282
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 10642029
(1R,2E,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 11212379
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(E)-2,4-dimethyl-7-triethoxysilylhept-2-enoxy]oxan-2-yl]methyl acetate
CID 57731092
(1R,2E,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,10,16,16-tetramethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 58714754
tert-butyl-[2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
CID 58750406
[(3R,4S,6S)-3,4,5-triacetyloxy-6-[(E)-2,4-dimethyl-7-triethoxysilylhept-2-enoxy]oxan-2-yl]methyl acetate
CID 70996263
[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate
CID 89289488
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate
CID 90835087
(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 91097886

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate (CID 23246070) is [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate is CC(=O)OC/C=C1/[C@@H](O[Si](C)(C)C(C)(C)C)C=C(C)C[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
The InChIKey is FUPQUGRPBUNSLY-LEYKGRAWSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-15-12-18(20-14-25-22(6,7)26-20)17(10-11-24-16(2)23)19(13-15)27-28(8,9)21(3,4)5/h10,13,18-20H,11-12,14H2,1-9H3/b17-10+/t18-,19-,20+/m0/s1.
What are the key properties of [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate?
[(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate has a molecular weight of 410.63 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate is sourced from PubChem (CID 23246070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).