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

C29H38O5 — CID 139797081

IUPACmethyl 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
SMILESCOC(=O)C1C2CC(C1OC(=O)OC(C)(C)C)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C29H38O5/c1-29(2,3)34-28(31)33-26-18-10-17(25(26)27(30)32-4)23-15-9-16(24(18)23)22-14-8-13(21(15)22)19-11-5-6-12(7-11)20(14)19/h5-6,11-26H,7-10H2,1-4H3
InChIKeySYOJJZFQWBABGH-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.95
Rot. Bonds2

About 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

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 (PubChem CID 139797081) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID139797081
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Namemethyl 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
SMILESCOC(=O)C1C2CC(C1OC(=O)OC(C)(C)C)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31
InChIInChI=1S/C29H38O5/c1-29(2,3)34-28(31)33-26-18-10-17(25(26)27(30)32-4)23-15-9-16(24(18)23)22-14-8-13(21(15)22)19-11-5-6-12(7-11)20(14)19/h5-6,11-26H,7-10H2,1-4H3
InChIKeySYOJJZFQWBABGH-UHFFFAOYSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 139828916
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
[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-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
tert-butyl 2-[7-(oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl]acetate
CID 139796913
(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C2CC(C1OC(=O)OC(C)(C)C)C1C3CC(C21)C1C2CC(C4C5C=CC(C5)C24)C31.
What is the InChIKey of 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?
The InChIKey is SYOJJZFQWBABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-29(2,3)34-28(31)33-26-18-10-17(25(26)27(30)32-4)23-15-9-16(24(18)23)22-14-8-13(21(15)22)19-11-5-6-12(7-11)20(14)19/h5-6,11-26H,7-10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 466.62 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139797081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).