methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate

C27H48O5Si — CID 11070882

IUPACmethyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@]2(CO[Si](C)(C)C(C)(C)C)CCC[C@H]3CO[C@H]([C@@H]32)[C@@H](O)[C@@]1(C)C1CCCC1
InChIInChI=1S/C27H48O5Si/c1-25(2,3)33(6,7)32-17-27-14-10-11-18-16-31-23(22(18)27)24(29)26(4,19-12-8-9-13-19)20(27)15-21(28)30-5/h18-20,22-24,29H,8-17H2,1-7H3/t18-,20-,22+,23+,24+,26-,27-/m0/s1
InChIKeyJHTIMHKTRGZKKL-PXKNFWPDSA-N
MW480.76 g/mol
LogP5.56
Rot. Bonds6

About methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate

methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate (PubChem CID 11070882) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
PubChem CID11070882
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Namemethyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@]2(CO[Si](C)(C)C(C)(C)C)CCC[C@H]3CO[C@H]([C@@H]32)[C@@H](O)[C@@]1(C)C1CCCC1
InChIInChI=1S/C27H48O5Si/c1-25(2,3)33(6,7)32-17-27-14-10-11-18-16-31-23(22(18)27)24(29)26(4,19-12-8-9-13-19)20(27)15-21(28)30-5/h18-20,22-24,29H,8-17H2,1-7H3/t18-,20-,22+,23+,24+,26-,27-/m0/s1
InChIKeyJHTIMHKTRGZKKL-PXKNFWPDSA-N
XLogP5.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
The IUPAC name of methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate (CID 11070882) is methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
The canonical SMILES for methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate is COC(=O)C[C@@H]1[C@@]2(CO[Si](C)(C)C(C)(C)C)CCC[C@H]3CO[C@H]([C@@H]32)[C@@H](O)[C@@]1(C)C1CCCC1.
What is the InChIKey of methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
The InChIKey is JHTIMHKTRGZKKL-PXKNFWPDSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-25(2,3)33(6,7)32-17-27-14-10-11-18-16-31-23(22(18)27)24(29)26(4,19-12-8-9-13-19)20(27)15-21(28)30-5/h18-20,22-24,29H,8-17H2,1-7H3/t18-,20-,22+,23+,24+,26-,27-/m0/s1.
What are the key properties of methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate?
methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate has a molecular weight of 480.76 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4R,8S,9R,10S,11S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-cyclopentyl-11-hydroxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetate is sourced from PubChem (CID 11070882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).