(1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione

C19H24O3 — CID 15754992

IUPAC(1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16H,2-7,9-10H2,1H3/t12-,13-,14-,16+,18-,19-/m0/s1
InChIKeyABDBICZRDFSYAS-ZEHJPDPISA-N
MW300.40 g/mol
LogP3.08
Rot. Bonds

About (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione

(1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione (PubChem CID 15754992) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione.

Molecular Properties

Compound Name(1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione
PubChem CID15754992
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16H,2-7,9-10H2,1H3/t12-,13-,14-,16+,18-,19-/m0/s1
InChIKeyABDBICZRDFSYAS-ZEHJPDPISA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione?
The IUPAC name of (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione (CID 15754992) is (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione.
What is the SMILES notation for (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione?
The canonical SMILES for (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione is C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O.
What is the InChIKey of (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione?
The InChIKey is ABDBICZRDFSYAS-ZEHJPDPISA-N. The full InChI is InChI=1S/C19H24O3/c1-18-6-5-14-12(13(18)2-3-17(18)21)9-16-15-8-11(20)4-7-19(14,15)10-22-16/h8,12-14,16H,2-7,9-10H2,1H3/t12-,13-,14-,16+,18-,19-/m0/s1.
What are the key properties of (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione?
(1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione has a molecular weight of 300.40 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,9S,10R,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-ene-6,15-dione is sourced from PubChem (CID 15754992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).