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

C19H25ClO3 — CID 23281063

IUPAC(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H]4OC[C@@]35CCC(=O)C[C@]45Cl)[C@@H]1CCC2=O
InChIInChI=1S/C19H25ClO3/c1-17-6-5-14-12(13(17)2-3-15(17)22)8-16-19(20)9-11(21)4-7-18(14,19)10-23-16/h12-14,16H,2-10H2,1H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1
InChIKeyGUWLTYFFGHEDIJ-LXKHFVGGSA-N
MW336.86 g/mol
LogP3.52
Rot. Bonds

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

(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione (PubChem CID 23281063) has the molecular formula C19H25ClO3 and a molecular weight of 336.86 g/mol. Its IUPAC name is (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione.

Molecular Properties

Compound Name(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
PubChem CID23281063
Molecular FormulaC19H25ClO3
Molecular Weight336.86 g/mol
Exact Mass336.15
IUPAC Name(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
SMILESC[C@]12CC[C@H]3[C@@H](C[C@@H]4OC[C@@]35CCC(=O)C[C@]45Cl)[C@@H]1CCC2=O
InChIInChI=1S/C19H25ClO3/c1-17-6-5-14-12(13(17)2-3-15(17)22)8-16-19(20)9-11(21)4-7-18(14,19)10-23-16/h12-14,16H,2-10H2,1H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1
InChIKeyGUWLTYFFGHEDIJ-LXKHFVGGSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
The IUPAC name of (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione (CID 23281063) is (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione.
What is the SMILES notation for (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
The canonical SMILES for (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione is C[C@]12CC[C@H]3[C@@H](C[C@@H]4OC[C@@]35CCC(=O)C[C@]45Cl)[C@@H]1CCC2=O.
What is the InChIKey of (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
The InChIKey is GUWLTYFFGHEDIJ-LXKHFVGGSA-N. The full InChI is InChI=1S/C19H25ClO3/c1-17-6-5-14-12(13(17)2-3-15(17)22)8-16-19(20)9-11(21)4-7-18(14,19)10-23-16/h12-14,16H,2-10H2,1H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1.
What are the key properties of (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione has a molecular weight of 336.86 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione is sourced from PubChem (CID 23281063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).