2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C13H16O5 — CID 20686280

IUPAC2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCCO)C1CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C13H16O5/c14-3-4-16-13(15)6-5-9-10-7-1-2-8(17-7)11(10)12(6)18-9/h1-2,6-12,14H,3-5H2
InChIKeyNFVIFDYNTOJPBY-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.12
Rot. Bonds3

About 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 20686280) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID20686280
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCCO)C1CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C13H16O5/c14-3-4-16-13(15)6-5-9-10-7-1-2-8(17-7)11(10)12(6)18-9/h1-2,6-12,14H,3-5H2
InChIKeyNFVIFDYNTOJPBY-UHFFFAOYSA-N
XLogP-0.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxyethyl 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
(3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6-epoxyisobenzofuran-7-carboxylate
CID 139055447
2-Hydroxyethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686274
11,12-Dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686278
3-Hydroxypropyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20686279
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 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 20686280) is 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(OCCO)C1CC2OC1C1C3C=CC(O3)C21.
What is the InChIKey of 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is NFVIFDYNTOJPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-3-4-16-13(15)6-5-9-10-7-1-2-8(17-7)11(10)12(6)18-9/h1-2,6-12,14H,3-5H2.
What are the key properties of 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 20686280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).