methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate

C16H24O5 — CID 163171369

IUPACmethyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate
SMILESCOC(=O)C1=CC(O)C23OC1CC2(C)CCC(C(C)C)O3
InChIInChI=1S/C16H24O5/c1-9(2)11-5-6-15(3)8-12-10(14(18)19-4)7-13(17)16(15,20-11)21-12/h7,9,11-13,17H,5-6,8H2,1-4H3
InChIKeyVMXHNZVSJOTYTP-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.79
Rot. Bonds2

About methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate

methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate (PubChem CID 163171369) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate
PubChem CID163171369
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate
SMILESCOC(=O)C1=CC(O)C23OC1CC2(C)CCC(C(C)C)O3
InChIInChI=1S/C16H24O5/c1-9(2)11-5-6-15(3)8-12-10(14(18)19-4)7-13(17)16(15,20-11)21-12/h7,9,11-13,17H,5-6,8H2,1-4H3
InChIKeyVMXHNZVSJOTYTP-UHFFFAOYSA-N
XLogP1.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate?
The IUPAC name of methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate (CID 163171369) is methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate.
What is the SMILES notation for methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate?
The canonical SMILES for methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate is COC(=O)C1=CC(O)C23OC1CC2(C)CCC(C(C)C)O3.
What is the InChIKey of methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate?
The InChIKey is VMXHNZVSJOTYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-9(2)11-5-6-15(3)8-12-10(14(18)19-4)7-13(17)16(15,20-11)21-12/h7,9,11-13,17H,5-6,8H2,1-4H3.
What are the key properties of methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate?
methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylate is sourced from PubChem (CID 163171369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).