3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C14H18O5 — CID 20686279

IUPAC3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCCCO)C1CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C14H18O5/c15-4-1-5-17-14(16)7-6-10-11-8-2-3-9(18-8)12(11)13(7)19-10/h2-3,7-13,15H,1,4-6H2
InChIKeyQBSUSNBNUISYFF-UHFFFAOYSA-N
MW266.29 g/mol
LogP0.27
Rot. Bonds4

About 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20686279) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20686279
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCCCO)C1CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C14H18O5/c15-4-1-5-17-14(16)7-6-10-11-8-2-3-9(18-8)12(11)13(7)19-10/h2-3,7-13,15H,1,4-6H2
InChIKeyQBSUSNBNUISYFF-UHFFFAOYSA-N
XLogP0.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

4-(Trifluoromethyl)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231086
4-Fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 118231092
11-Oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686270
3-Hydroxypropyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686273
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
2-Hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686280
11,14,15-Trioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20686293
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 20686295
4-Methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686327
Tert-butyl 4-methyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686328
Tert-butyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686356
5-[(2-Methylpropan-2-yl)oxycarbonyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686357

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20686279) is 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(OCCCO)C1CC2OC1C1C3C=CC(O3)C21.
What is the InChIKey of 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is QBSUSNBNUISYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c15-4-1-5-17-14(16)7-6-10-11-8-2-3-9(18-8)12(11)13(7)19-10/h2-3,7-13,15H,1,4-6H2.
What are the key properties of 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20686279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).