methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate

C20H28O4 — CID 56776219

IUPACmethyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3CC(=CC3=O)CC[C@@H]21
InChIInChI=1S/C20H28O4/c1-19-9-4-10-20(2,18(23)24-3)16(19)7-5-13-11-14(15(21)12-13)6-8-17(19)22/h12,14,16H,4-11H2,1-3H3/t14-,16+,19-,20-/m1/s1
InChIKeyZAGGYKLVUQTZDW-HIBPSGHXSA-N
MW332.44 g/mol
LogP3.63
Rot. Bonds1

About methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate

methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate (PubChem CID 56776219) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
PubChem CID56776219
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namemethyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3CC(=CC3=O)CC[C@@H]21
InChIInChI=1S/C20H28O4/c1-19-9-4-10-20(2,18(23)24-3)16(19)7-5-13-11-14(15(21)12-13)6-8-17(19)22/h12,14,16H,4-11H2,1-3H3/t14-,16+,19-,20-/m1/s1
InChIKeyZAGGYKLVUQTZDW-HIBPSGHXSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate?
The IUPAC name of methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate (CID 56776219) is methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate.
What is the SMILES notation for methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate?
The canonical SMILES for methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)CC[C@@H]3CC(=CC3=O)CC[C@@H]21.
What is the InChIKey of methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate?
The InChIKey is ZAGGYKLVUQTZDW-HIBPSGHXSA-N. The full InChI is InChI=1S/C20H28O4/c1-19-9-4-10-20(2,18(23)24-3)16(19)7-5-13-11-14(15(21)12-13)6-8-17(19)22/h12,14,16H,4-11H2,1-3H3/t14-,16+,19-,20-/m1/s1.
What are the key properties of methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate?
methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,9R,13R)-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate is sourced from PubChem (CID 56776219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).