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

C23H42O3Si — CID 11069280

IUPAC[5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate
SMILESC=CC(C)(CC[C@@H]1C(=C)CC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)OC(C)=O
InChIInChI=1S/C23H42O3Si/c1-12-23(9,25-18(3)24)16-15-19-17(2)13-14-20(22(19,7)8)26-27(10,11)21(4,5)6/h12,19-20H,1-2,13-16H2,3-11H3/t19-,20+,23?/m1/s1
InChIKeyDWAGEHWPRNAHFV-ZCQKWSGTSA-N
MW394.67 g/mol
LogP6.66
Rot. Bonds7

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

[5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate (PubChem CID 11069280) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate
PubChem CID11069280
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name[5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate
SMILESC=CC(C)(CC[C@@H]1C(=C)CC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)OC(C)=O
InChIInChI=1S/C23H42O3Si/c1-12-23(9,25-18(3)24)16-15-19-17(2)13-14-20(22(19,7)8)26-27(10,11)21(4,5)6/h12,19-20H,1-2,13-16H2,3-11H3/t19-,20+,23?/m1/s1
InChIKeyDWAGEHWPRNAHFV-ZCQKWSGTSA-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 [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate?
The IUPAC name of [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate (CID 11069280) is [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate is C=CC(C)(CC[C@@H]1C(=C)CC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C)OC(C)=O.
What is the InChIKey of [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate?
The InChIKey is DWAGEHWPRNAHFV-ZCQKWSGTSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-12-23(9,25-18(3)24)16-15-19-17(2)13-14-20(22(19,7)8)26-27(10,11)21(4,5)6/h12,19-20H,1-2,13-16H2,3-11H3/t19-,20+,23?/m1/s1.
What are the key properties of [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate?
[5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] 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 [5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 11069280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).