(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid

C15H22O5 — CID 124869298

IUPAC(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid
SMILESCC(C)(O)C1=CC[C@@]23CO[C@@H](C2)[C@](O)(C(=O)O)CC[C@H]13
InChIInChI=1S/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/t10-,11+,14+,15+/m1/s1
InChIKeyLKOCXGZSSYQSLN-PKIAMQTDSA-N
MW282.34 g/mol
LogP1.09
Rot. Bonds2

About (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid

(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid (PubChem CID 124869298) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid
PubChem CID124869298
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid
SMILESCC(C)(O)C1=CC[C@@]23CO[C@@H](C2)[C@](O)(C(=O)O)CC[C@H]13
InChIInChI=1S/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/t10-,11+,14+,15+/m1/s1
InChIKeyLKOCXGZSSYQSLN-PKIAMQTDSA-N
XLogP1.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid?
The IUPAC name of (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid (CID 124869298) is (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid.
What is the SMILES notation for (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid?
The canonical SMILES for (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid is CC(C)(O)C1=CC[C@@]23CO[C@@H](C2)[C@](O)(C(=O)O)CC[C@H]13.
What is the InChIKey of (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid?
The InChIKey is LKOCXGZSSYQSLN-PKIAMQTDSA-N. The full InChI is InChI=1S/C15H22O5/c1-13(2,18)9-3-5-14-7-11(20-8-14)15(19,12(16)17)6-4-10(9)14/h3,10-11,18-19H,4-8H2,1-2H3,(H,16,17)/t10-,11+,14+,15+/m1/s1.
What are the key properties of (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid?
(1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9S)-8-hydroxy-4-(2-hydroxypropan-2-yl)-10-oxatricyclo[7.2.1.01,5]dodec-3-ene-8-carboxylic acid is sourced from PubChem (CID 124869298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).