3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate

C23H44O3Si — CID 24997217

IUPAC3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate
SMILESCC(=O)OCCC[C@@H]1C(=C(C)C)CC[C@@H](C)[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si/c1-17(2)20-14-13-18(3)23(8,16-26-27(9,10)22(5,6)7)21(20)12-11-15-25-19(4)24/h18,21H,11-16H2,1-10H3/t18-,21-,23-/m1/s1
InChIKeyCBSVNQQZUZXCAR-JMUQELJHSA-N
MW396.69 g/mol
LogP6.74
Rot. Bonds7

About 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate

3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate (PubChem CID 24997217) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate.

Molecular Properties

Compound Name3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate
PubChem CID24997217
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate
SMILESCC(=O)OCCC[C@@H]1C(=C(C)C)CC[C@@H](C)[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si/c1-17(2)20-14-13-18(3)23(8,16-26-27(9,10)22(5,6)7)21(20)12-11-15-25-19(4)24/h18,21H,11-16H2,1-10H3/t18-,21-,23-/m1/s1
InChIKeyCBSVNQQZUZXCAR-JMUQELJHSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate?
The IUPAC name of 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate (CID 24997217) is 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate.
What is the SMILES notation for 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate?
The canonical SMILES for 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate is CC(=O)OCCC[C@@H]1C(=C(C)C)CC[C@@H](C)[C@@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate?
The InChIKey is CBSVNQQZUZXCAR-JMUQELJHSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-17(2)20-14-13-18(3)23(8,16-26-27(9,10)22(5,6)7)21(20)12-11-15-25-19(4)24/h18,21H,11-16H2,1-10H3/t18-,21-,23-/m1/s1.
What are the key properties of 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate?
3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate has a molecular weight of 396.69 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propyl acetate is sourced from PubChem (CID 24997217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).