methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate

C20H28O5 — CID 100583964

IUPACmethyl (4S,5R,9R,13R,16R)-16-hydroxy-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]3C(=O)C=C(CC[C@@H]21)[C@@H]3O
InChIInChI=1S/C20H28O5/c1-19-9-4-10-20(2,18(24)25-3)15(19)7-5-12-11-14(21)13(17(12)23)6-8-16(19)22/h11,13,15,17,23H,4-10H2,1-3H3/t13-,15-,17-,19+,20+/m0/s1
InChIKeyHJKQFAIAZHHRKW-HKIZTLLZSA-N
MW348.44 g/mol
LogP2.60
Rot. Bonds1

About methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate

methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate (PubChem CID 100583964) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl (4S,5R,9R,13R,16R)-16-hydroxy-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,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate
PubChem CID100583964
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl (4S,5R,9R,13R,16R)-16-hydroxy-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]3C(=O)C=C(CC[C@@H]21)[C@@H]3O
InChIInChI=1S/C20H28O5/c1-19-9-4-10-20(2,18(24)25-3)15(19)7-5-12-11-14(21)13(17(12)23)6-8-16(19)22/h11,13,15,17,23H,4-10H2,1-3H3/t13-,15-,17-,19+,20+/m0/s1
InChIKeyHJKQFAIAZHHRKW-HKIZTLLZSA-N
XLogP2.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R,9R,13R,16R)-16-hydroxy-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,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate (CID 100583964) is methyl (4S,5R,9R,13R,16R)-16-hydroxy-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,16R)-16-hydroxy-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,16R)-16-hydroxy-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]3C(=O)C=C(CC[C@@H]21)[C@@H]3O.
What is the InChIKey of methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate?
The InChIKey is HJKQFAIAZHHRKW-HKIZTLLZSA-N. The full InChI is InChI=1S/C20H28O5/c1-19-9-4-10-20(2,18(24)25-3)15(19)7-5-12-11-14(21)13(17(12)23)6-8-16(19)22/h11,13,15,17,23H,4-10H2,1-3H3/t13-,15-,17-,19+,20+/m0/s1.
What are the key properties of methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate?
methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R,9R,13R,16R)-16-hydroxy-5,9-dimethyl-10,14-dioxotricyclo[11.2.1.04,9]hexadec-1(15)-ene-5-carboxylate is sourced from PubChem (CID 100583964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).