[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate

C25H44O5Si — CID 16664294

IUPAC[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O
InChIInChI=1S/C25H44O5Si/c1-18-12-11-14-25(7,8)22(18)16-23(30-20(3)27)21(17-28-19(2)26)13-15-29-31(9,10)24(4,5)6/h13,22-23H,1,11-12,14-17H2,2-10H3/b21-13+/t22-,23-/m1/s1
InChIKeyYPYONZOBPDPVEE-BUVMBAOESA-N
MW452.71 g/mol
LogP6.20
Rot. Bonds9

About [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate

[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate (PubChem CID 16664294) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
PubChem CID16664294
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]1C[C@@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O
InChIInChI=1S/C25H44O5Si/c1-18-12-11-14-25(7,8)22(18)16-23(30-20(3)27)21(17-28-19(2)26)13-15-29-31(9,10)24(4,5)6/h13,22-23H,1,11-12,14-17H2,2-10H3/b21-13+/t22-,23-/m1/s1
InChIKeyYPYONZOBPDPVEE-BUVMBAOESA-N
XLogP6.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 56.20
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'}

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Related Compounds

[(E,4R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-acetyloxy-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 76323250
[(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate
CID 46873594
[(E)-5-[(3R,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163001742
[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163001743
[(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163016245
[(E)-5-[(1S,2R,4aR,7S,8aR)-7-methoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 163193448
3-[2-[(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohexyl]ethyl]-2H-furan-5-one
CID 76323216
[(S)-[(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexen-1-yl]-trimethylsilylmethyl] acetate
CID 13918388
[(1S,4aS,5R,8S,8aS)-8-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl] acetate
CID 14759348
[(1R,3S,5S,8S,10S,13S)-13-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-10-triethylsilyloxy-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 134949591
[(2Z)-2-[(2S,3S,6R)-6-methyl-3-propan-2-yl-2-trimethylsilyloxycyclohexylidene]ethyl] 2,2-dimethylpropanoate
CID 135025648
ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate
CID 135068798

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?
The IUPAC name of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate (CID 16664294) is [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate.
What is the SMILES notation for [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?
The canonical SMILES for [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate is C=C1CCCC(C)(C)[C@@H]1C[C@@H](OC(C)=O)/C(=C/CO[Si](C)(C)C(C)(C)C)COC(C)=O.
What is the InChIKey of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?
The InChIKey is YPYONZOBPDPVEE-BUVMBAOESA-N. The full InChI is InChI=1S/C25H44O5Si/c1-18-12-11-14-25(7,8)22(18)16-23(30-20(3)27)21(17-28-19(2)26)13-15-29-31(9,10)24(4,5)6/h13,22-23H,1,11-12,14-17H2,2-10H3/b21-13+/t22-,23-/m1/s1.
What are the key properties of [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?
[(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate has a molecular weight of 452.71 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1R)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate is sourced from PubChem (CID 16664294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).