[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

C23H42O5Si — CID 44603807

IUPAC[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(C)[C@]12C[C@H](OC(=O)CO[Si](C)(C)C(C)(C)C)[C@](C)(O1)[C@H]1CC[C@H](C)[C@@H]1[C@H]2O
InChIInChI=1S/C23H42O5Si/c1-14(2)23-12-17(27-18(24)13-26-29(8,9)21(4,5)6)22(7,28-23)16-11-10-15(3)19(16)20(23)25/h14-17,19-20,25H,10-13H2,1-9H3/t15-,16-,17-,19-,20+,22+,23-/m0/s1
InChIKeyXUCNLWPERCDVJY-LCDDQMNFSA-N
MW426.67 g/mol
LogP4.53
Rot. Bonds5

About [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate

[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (PubChem CID 44603807) has the molecular formula C23H42O5Si and a molecular weight of 426.67 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
PubChem CID44603807
Molecular FormulaC23H42O5Si
Molecular Weight426.67 g/mol
Exact Mass426.28
IUPAC Name[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
SMILESCC(C)[C@]12C[C@H](OC(=O)CO[Si](C)(C)C(C)(C)C)[C@](C)(O1)[C@H]1CC[C@H](C)[C@@H]1[C@H]2O
InChIInChI=1S/C23H42O5Si/c1-14(2)23-12-17(27-18(24)13-26-29(8,9)21(4,5)6)22(7,28-23)16-11-10-15(3)19(16)20(23)25/h14-17,19-20,25H,10-13H2,1-9H3/t15-,16-,17-,19-,20+,22+,23-/m0/s1
InChIKeyXUCNLWPERCDVJY-LCDDQMNFSA-N
XLogP4.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate with MolForge

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Related Compounds

(1S,2R,5R,6R,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 46243247
[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] acetate
CID 46849785
2-[(1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-2-ol
CID 46900164
[(1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-prop-1-en-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 71682855
(7-Hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 75079183
[(2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 134942769
[(1S,2R,5S,6R,7S,8R,10R)-5,7-dihydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 135025617
ethyl (1R,2R,5R,6R,7R,8R,10R)-10-hydroxy-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255191
[(1S,2R,5R,6R,7S,8R,10R)-7-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-hydroxyacetate
CID 53349919
(5S,6S,7R)-10-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-ol
CID 67453662
(7-Methoxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 70830144
(7-Acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl) 2-hydroxyacetate
CID 76019698

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The IUPAC name of [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate (CID 44603807) is [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate.
What is the SMILES notation for [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The canonical SMILES for [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is CC(C)[C@]12C[C@H](OC(=O)CO[Si](C)(C)C(C)(C)C)[C@](C)(O1)[C@H]1CC[C@H](C)[C@@H]1[C@H]2O.
What is the InChIKey of [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
The InChIKey is XUCNLWPERCDVJY-LCDDQMNFSA-N. The full InChI is InChI=1S/C23H42O5Si/c1-14(2)23-12-17(27-18(24)13-26-29(8,9)21(4,5)6)22(7,28-23)16-11-10-15(3)19(16)20(23)25/h14-17,19-20,25H,10-13H2,1-9H3/t15-,16-,17-,19-,20+,22+,23-/m0/s1.
What are the key properties of [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate?
[(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate has a molecular weight of 426.67 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,7R,8S,10S)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] 2-[tert-butyl(dimethyl)silyl]oxyacetate is sourced from PubChem (CID 44603807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).