(1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one

C16H24O4 — CID 10446389

IUPAC(1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one
SMILESCC1CC(=O)[C@H]2[C@H](CC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]23)C1
InChIInChI=1S/C16H24O4/c1-8-6-9-4-5-11-13(12(9)10(17)7-8)14-15(18-11)20-16(2,3)19-14/h8-9,11-15H,4-7H2,1-3H3/t8?,9-,11-,12-,13+,14-,15-/m1/s1
InChIKeyICPQXOQYOMDXJE-IVAOCGOQSA-N
MW280.36 g/mol
LogP2.50
Rot. Bonds

About (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one

(1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one (PubChem CID 10446389) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one.

Molecular Properties

Compound Name(1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one
PubChem CID10446389
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one
SMILESCC1CC(=O)[C@H]2[C@H](CC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]23)C1
InChIInChI=1S/C16H24O4/c1-8-6-9-4-5-11-13(12(9)10(17)7-8)14-15(18-11)20-16(2,3)19-14/h8-9,11-15H,4-7H2,1-3H3/t8?,9-,11-,12-,13+,14-,15-/m1/s1
InChIKeyICPQXOQYOMDXJE-IVAOCGOQSA-N
XLogP2.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one?
The IUPAC name of (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one (CID 10446389) is (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one.
What is the SMILES notation for (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one?
The canonical SMILES for (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one is CC1CC(=O)[C@H]2[C@H](CC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]23)C1.
What is the InChIKey of (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one?
The InChIKey is ICPQXOQYOMDXJE-IVAOCGOQSA-N. The full InChI is InChI=1S/C16H24O4/c1-8-6-9-4-5-11-13(12(9)10(17)7-8)14-15(18-11)20-16(2,3)19-14/h8-9,11-15H,4-7H2,1-3H3/t8?,9-,11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one?
(1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one has a molecular weight of 280.36 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10R,12R,16R)-5,14,14-trimethyl-11,13,15-trioxatetracyclo[8.6.0.02,7.012,16]hexadecan-3-one is sourced from PubChem (CID 10446389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).