(1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid

C15H16O5 — CID 3086363

IUPAC(1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid
SMILESC[C@]12C[C@H]1[C@H]1C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]13C2
InChIInChI=1S/C15H16O5/c1-13-3-9(13)8-2-7(11(16)17)10-4-19-12(18)15(6-20-15)14(8,10)5-13/h2,8-10H,3-6H2,1H3,(H,16,17)/t8-,9+,10+,13-,14-,15-/m1/s1
InChIKeyQZXYENXDDHSXAD-KRFMCOFKSA-N
MW276.29 g/mol
LogP0.99
Rot. Bonds1

About (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid

(1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid (PubChem CID 3086363) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid
PubChem CID3086363
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid
SMILESC[C@]12C[C@H]1[C@H]1C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]13C2
InChIInChI=1S/C15H16O5/c1-13-3-9(13)8-2-7(11(16)17)10-4-19-12(18)15(6-20-15)14(8,10)5-13/h2,8-10H,3-6H2,1H3,(H,16,17)/t8-,9+,10+,13-,14-,15-/m1/s1
InChIKeyQZXYENXDDHSXAD-KRFMCOFKSA-N
XLogP0.99
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid?
The IUPAC name of (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid (CID 3086363) is (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid.
What is the SMILES notation for (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid?
The canonical SMILES for (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid is C[C@]12C[C@H]1[C@H]1C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]13C2.
What is the InChIKey of (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid?
The InChIKey is QZXYENXDDHSXAD-KRFMCOFKSA-N. The full InChI is InChI=1S/C15H16O5/c1-13-3-9(13)8-2-7(11(16)17)10-4-19-12(18)15(6-20-15)14(8,10)5-13/h2,8-10H,3-6H2,1H3,(H,16,17)/t8-,9+,10+,13-,14-,15-/m1/s1.
What are the key properties of (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid?
(1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,6R,9R,13R)-3-methyl-12-oxospiro[11-oxatetracyclo[7.4.0.01,6.03,5]tridec-7-ene-13,2'-oxirane]-8-carboxylic acid is sourced from PubChem (CID 3086363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).