[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate

C18H34O4Si — CID 102574030

IUPAC[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
SMILESC=C1CC[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)=O
InChIInChI=1S/C18H34O4Si/c1-13-9-10-16(20)18(6,15(13)11-21-14(2)19)12-22-23(7,8)17(3,4)5/h15-16,20H,1,9-12H2,2-8H3/t15-,16+,18+/m1/s1
InChIKeyIYGGSDZFMAJRPX-RYRKJORJSA-N
MW342.55 g/mol
LogP3.90
Rot. Bonds5

About [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate

[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate (PubChem CID 102574030) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
PubChem CID102574030
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
SMILESC=C1CC[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)=O
InChIInChI=1S/C18H34O4Si/c1-13-9-10-16(20)18(6,15(13)11-21-14(2)19)12-22-23(7,8)17(3,4)5/h15-16,20H,1,9-12H2,2-8H3/t15-,16+,18+/m1/s1
InChIKeyIYGGSDZFMAJRPX-RYRKJORJSA-N
XLogP3.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
The IUPAC name of [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate (CID 102574030) is [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate is C=C1CC[C@H](O)[C@@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)=O.
What is the InChIKey of [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
The InChIKey is IYGGSDZFMAJRPX-RYRKJORJSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-13-9-10-16(20)18(6,15(13)11-21-14(2)19)12-22-23(7,8)17(3,4)5/h15-16,20H,1,9-12H2,2-8H3/t15-,16+,18+/m1/s1.
What are the key properties of [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate?
[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate has a molecular weight of 342.55 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate is sourced from PubChem (CID 102574030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).