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

C25H44O5Si — CID 16664421

IUPAC[(E)-2-[(1S)-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-QIKZTMFXSA-N
MW452.71 g/mol
LogP6.20
Rot. Bonds9

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

[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate (PubChem CID 16664421) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(E)-2-[(1S)-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-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate
PubChem CID16664421
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name[(E)-2-[(1S)-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-QIKZTMFXSA-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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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S)-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-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate (CID 16664421) is [(E)-2-[(1S)-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-[(1S)-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-[(1S)-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-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?
The InChIKey is YPYONZOBPDPVEE-QIKZTMFXSA-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-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate?
[(E)-2-[(1S)-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-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl] acetate is sourced from PubChem (CID 16664421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).