methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate

C21H28O5 — CID 162965491

IUPACmethyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
SMILESCOC(=O)/C1=C/C=C(/C(C)C)CCC2=CCC[C@@](C)(OC2=O)C(=O)CC1
InChIInChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8+,17-10+/t21-/m1/s1
InChIKeySSRWHVBVQPAITB-DFISEFRSSA-N
MW360.45 g/mol
LogP3.83
Rot. Bonds2

About methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate

methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate (PubChem CID 162965491) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
PubChem CID162965491
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
SMILESCOC(=O)/C1=C/C=C(/C(C)C)CCC2=CCC[C@@](C)(OC2=O)C(=O)CC1
InChIInChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8+,17-10+/t21-/m1/s1
InChIKeySSRWHVBVQPAITB-DFISEFRSSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
The IUPAC name of methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate (CID 162965491) is methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate.
What is the SMILES notation for methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
The canonical SMILES for methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate is COC(=O)/C1=C/C=C(/C(C)C)CCC2=CCC[C@@](C)(OC2=O)C(=O)CC1.
What is the InChIKey of methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
The InChIKey is SSRWHVBVQPAITB-DFISEFRSSA-N. The full InChI is InChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8+,17-10+/t21-/m1/s1.
What are the key properties of methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate?
methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate is sourced from PubChem (CID 162965491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).