methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate

C19H30O4 — CID 10496090

IUPACmethyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@@]1(C(=O)OC)CCCCCCC[C@H]2C1=O
InChIInChI=1S/C19H30O4/c1-3-11-18-13-10-15(23-18)19(17(21)22-2)12-8-6-4-5-7-9-14(18)16(19)20/h14-15H,3-13H2,1-2H3/t14-,15+,18-,19-/m0/s1
InChIKeyVESWNWVFBRAKJD-QXGSTGNESA-N
MW322.45 g/mol
LogP3.81
Rot. Bonds3

About methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate

methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate (PubChem CID 10496090) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate
PubChem CID10496090
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate
SMILESCCC[C@@]12CC[C@@H](O1)[C@@]1(C(=O)OC)CCCCCCC[C@H]2C1=O
InChIInChI=1S/C19H30O4/c1-3-11-18-13-10-15(23-18)19(17(21)22-2)12-8-6-4-5-7-9-14(18)16(19)20/h14-15H,3-13H2,1-2H3/t14-,15+,18-,19-/m0/s1
InChIKeyVESWNWVFBRAKJD-QXGSTGNESA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate?
The IUPAC name of methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate (CID 10496090) is methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate.
What is the SMILES notation for methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate?
The canonical SMILES for methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate is CCC[C@@]12CC[C@@H](O1)[C@@]1(C(=O)OC)CCCCCCC[C@H]2C1=O.
What is the InChIKey of methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate?
The InChIKey is VESWNWVFBRAKJD-QXGSTGNESA-N. The full InChI is InChI=1S/C19H30O4/c1-3-11-18-13-10-15(23-18)19(17(21)22-2)12-8-6-4-5-7-9-14(18)16(19)20/h14-15H,3-13H2,1-2H3/t14-,15+,18-,19-/m0/s1.
What are the key properties of methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate?
methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate is sourced from PubChem (CID 10496090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).