1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C17H22O4 — CID 23561059

IUPAC1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCC1COCO1)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H22O4/c18-17(20-7-12-6-19-8-21-12)14-5-11-4-13(14)16-10-2-1-9(3-10)15(11)16/h1-2,9-16H,3-8H2
InChIKeyTWMGIJSJPLRDAO-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.00
Rot. Bonds3

About 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 23561059) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID23561059
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OCC1COCO1)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C17H22O4/c18-17(20-7-12-6-19-8-21-12)14-5-11-4-13(14)16-10-2-1-9(3-10)15(11)16/h1-2,9-16H,3-8H2
InChIKeyTWMGIJSJPLRDAO-UHFFFAOYSA-N
XLogP2.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxolan-4-ylmethyl 2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 23561067
2-hydroxyethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23377191
2-hydroxyethyl (2S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 71195761
1,3-dioxan-5-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate;1,3-dioxolan-4-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 161462949
(3-ethyloxetan-3-yl)methoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139967533
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
propoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353382
(2-cyclooctyloxy-2-oxoethyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353366
2-methylpropoxymethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353298
3-(1-hydroxycyclopentyl)propyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23517407
[2-hydroxy-3-(6-oxooxan-2-yl)propyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 20736092
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 23561059) is 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(OCC1COCO1)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is TWMGIJSJPLRDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c18-17(20-7-12-6-19-8-21-12)14-5-11-4-13(14)16-10-2-1-9(3-10)15(11)16/h1-2,9-16H,3-8H2.
What are the key properties of 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 23561059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).