[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate

C26H48O4Si — CID 138983040

IUPAC[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
SMILESC=C(OC(C)=O)[C@@H](C)[C@H](CCO[Si](C(C)C)(C(C)C)C(C)C)OC/C=C(/C)[C@H]1C[C@H]1C
InChIInChI=1S/C26H48O4Si/c1-17(2)31(18(3)4,19(5)6)29-15-13-26(22(9)23(10)30-24(11)27)28-14-12-20(7)25-16-21(25)8/h12,17-19,21-22,25-26H,10,13-16H2,1-9,11H3/b20-12-/t21-,22-,25-,26+/m1/s1
InChIKeyHOUWQTYWCYKEMY-CWMPGAGNSA-N
MW452.75 g/mol
LogP7.27
Rot. Bonds14

About [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate

[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate (PubChem CID 138983040) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
PubChem CID138983040
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
SMILESC=C(OC(C)=O)[C@@H](C)[C@H](CCO[Si](C(C)C)(C(C)C)C(C)C)OC/C=C(/C)[C@H]1C[C@H]1C
InChIInChI=1S/C26H48O4Si/c1-17(2)31(18(3)4,19(5)6)29-15-13-26(22(9)23(10)30-24(11)27)28-14-12-20(7)25-16-21(25)8/h12,17-19,21-22,25-26H,10,13-16H2,1-9,11H3/b20-12-/t21-,22-,25-,26+/m1/s1
InChIKeyHOUWQTYWCYKEMY-CWMPGAGNSA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate with MolForge

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Related Compounds

[(2E,5E)-3-acetyloxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-6,10-dimethylundeca-5,9-dienyl] acetate
CID 134971110
[(E,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 11292014
[6-[Tert-butyl(dimethyl)silyl]oxy-4-(3-methylbut-2-enoxy)hex-1-en-2-yl] acetate
CID 49831516
[(Z,4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 134935065
[(Z,4R,5S,6R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-enyl] 2,2-dimethylpropanoate
CID 11730808
[(3S,4S)-4-[(E)-3-acetyloxy-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoxy]-3-methyl-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate
CID 71492195
[(4S,5R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-2-methylideneundec-6-enyl] acetate
CID 177450196

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
The IUPAC name of [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate (CID 138983040) is [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate.
What is the SMILES notation for [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
The canonical SMILES for [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate is C=C(OC(C)=O)[C@@H](C)[C@H](CCO[Si](C(C)C)(C(C)C)C(C)C)OC/C=C(/C)[C@H]1C[C@H]1C.
What is the InChIKey of [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
The InChIKey is HOUWQTYWCYKEMY-CWMPGAGNSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-17(2)31(18(3)4,19(5)6)29-15-13-26(22(9)23(10)30-24(11)27)28-14-12-20(7)25-16-21(25)8/h12,17-19,21-22,25-26H,10,13-16H2,1-9,11H3/b20-12-/t21-,22-,25-,26+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate?
[(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate has a molecular weight of 452.75 g/mol, XLogP of 7.27, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-4-[(Z)-3-[(1S,2R)-2-methylcyclopropyl]but-2-enoxy]-6-tri(propan-2-yl)silyloxyhex-1-en-2-yl] acetate is sourced from PubChem (CID 138983040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).