[(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

C23H40O5Si — CID 71682855

IUPAC[(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
SMILESC=C(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/C23H40O5Si/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/h15-17,19-20,25H,1,10-13H2,2-9H3/t15-,16-,17-,19-,20+,22+,23-/m1/s1
InChIKeyJNWKHRRWTSKRDQ-ALHPSQGMSA-N
MW424.65 g/mol
LogP4.45
Rot. Bonds5

About [(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

[(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 (PubChem CID 71682855) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71682855
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Name[(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
SMILESC=C(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/C23H40O5Si/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/h15-17,19-20,25H,1,10-13H2,2-9H3/t15-,16-,17-,19-,20+,22+,23-/m1/s1
InChIKeyJNWKHRRWTSKRDQ-ALHPSQGMSA-N
XLogP4.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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,5R,6R,7S,8R,10R)-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 71682856

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(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 [(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?
The InChIKey is JNWKHRRWTSKRDQ-ALHPSQGMSA-N. The full InChI is InChI=1S/C23H40O5Si/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/h15-17,19-20,25H,1,10-13H2,2-9H3/t15-,16-,17-,19-,20+,22+,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 424.65 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71682855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).