[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate

C23H42O3Si — CID 11090534

IUPAC[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate
SMILESC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C23H42O3Si/c1-17(15-16-25-19(3)24)11-13-20-18(2)12-14-21(23(20,7)8)26-27(9,10)22(4,5)6/h15,20-21H,2,11-14,16H2,1,3-10H3/b17-15+/t20-,21+/m1/s1
InChIKeyGOIDTYXHLDKJKM-MRUCNHBDSA-N
MW394.67 g/mol
LogP6.66
Rot. Bonds7

About [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate

[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate (PubChem CID 11090534) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate
PubChem CID11090534
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate
SMILESC=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C23H42O3Si/c1-17(15-16-25-19(3)24)11-13-20-18(2)12-14-21(23(20,7)8)26-27(9,10)22(4,5)6/h15,20-21H,2,11-14,16H2,1,3-10H3/b17-15+/t20-,21+/m1/s1
InChIKeyGOIDTYXHLDKJKM-MRUCNHBDSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate (CID 11090534) is [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate is C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate?
The InChIKey is GOIDTYXHLDKJKM-MRUCNHBDSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-17(15-16-25-19(3)24)11-13-20-18(2)12-14-21(23(20,7)8)26-27(9,10)22(4,5)6/h15,20-21H,2,11-14,16H2,1,3-10H3/b17-15+/t20-,21+/m1/s1.
What are the key properties of [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate has a molecular weight of 394.67 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 11090534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).