methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

C18H24O6 — CID 139828916

IUPACmethyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESCOC(=O)C1C(OC(=O)OC(C)(C)C)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O6/c1-18(2,3)24-17(20)23-15-12(16(19)21-4)13-10-8-5-6-9(7-8)11(10)14(15)22-13/h5-6,8-15H,7H2,1-4H3
InChIKeyCMCSNJNIAMKTSV-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.32
Rot. Bonds2

About methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (PubChem CID 139828916) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
PubChem CID139828916
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namemethyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESCOC(=O)C1C(OC(=O)OC(C)(C)C)C2OC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H24O6/c1-18(2,3)24-17(20)23-15-12(16(19)21-4)13-10-8-5-6-9(7-8)11(10)14(15)22-13/h5-6,8-15H,7H2,1-4H3
InChIKeyCMCSNJNIAMKTSV-UHFFFAOYSA-N
XLogP2.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate with MolForge

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Related Compounds

methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
CID 139797081
methyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139797199
15-O-tert-butyl 16-O-methyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15,16-dicarboxylate
CID 139828982
[16-[(2-methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] methanesulfonate
CID 139829032
tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139828848
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
methyl 5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 139796943
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607

Frequently Asked Questions

What is the IUPAC name of methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The IUPAC name of methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (CID 139828916) is methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.
What is the SMILES notation for methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The canonical SMILES for methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is COC(=O)C1C(OC(=O)OC(C)(C)C)C2OC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The InChIKey is CMCSNJNIAMKTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-18(2,3)24-17(20)23-15-12(16(19)21-4)13-10-8-5-6-9(7-8)11(10)14(15)22-13/h5-6,8-15H,7H2,1-4H3.
What are the key properties of methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is sourced from PubChem (CID 139828916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).