ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate

C17H26O5 — CID 101166491

IUPACethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CCC[C@@]2(C)[C@H](O)C[C@@H]3C[C@]12O[C@]3(C)CO
InChIInChI=1S/C17H26O5/c1-4-21-14(20)12-6-5-7-15(2)13(19)8-11-9-17(12,15)22-16(11,3)10-18/h6,11,13,18-19H,4-5,7-10H2,1-3H3/t11-,13-,15+,16-,17+/m1/s1
InChIKeyBVKIVTZGAWXBJZ-YRXRADQDSA-N
MW310.39 g/mol
LogP1.57
Rot. Bonds3

About ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate

ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate (PubChem CID 101166491) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate
PubChem CID101166491
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nameethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CCC[C@@]2(C)[C@H](O)C[C@@H]3C[C@]12O[C@]3(C)CO
InChIInChI=1S/C17H26O5/c1-4-21-14(20)12-6-5-7-15(2)13(19)8-11-9-17(12,15)22-16(11,3)10-18/h6,11,13,18-19H,4-5,7-10H2,1-3H3/t11-,13-,15+,16-,17+/m1/s1
InChIKeyBVKIVTZGAWXBJZ-YRXRADQDSA-N
XLogP1.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate with MolForge

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Related Compounds

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CID 164833339
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CID 139783356
ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
CID 21075142
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CID 139215251
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CID 22134803

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate?
The IUPAC name of ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate (CID 101166491) is ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate is CCOC(=O)C1=CCC[C@@]2(C)[C@H](O)C[C@@H]3C[C@]12O[C@]3(C)CO.
What is the InChIKey of ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate?
The InChIKey is BVKIVTZGAWXBJZ-YRXRADQDSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-21-14(20)12-6-5-7-15(2)13(19)8-11-9-17(12,15)22-16(11,3)10-18/h6,11,13,18-19H,4-5,7-10H2,1-3H3/t11-,13-,15+,16-,17+/m1/s1.
What are the key properties of ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate?
ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate is sourced from PubChem (CID 101166491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).