(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

C14H16O3 — CID 162916739

IUPAC(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
SMILESC[C@H]1C(=O)O[C@H]2[C@H]1CC[C@H]1[C@@]23C=CC(=O)[C@]13C
InChIInChI=1S/C14H16O3/c1-7-8-3-4-9-13(2)10(15)5-6-14(9,13)11(8)17-12(7)16/h5-9,11H,3-4H2,1-2H3/t7-,8+,9-,11+,13+,14+/m1/s1
InChIKeyKKEMJECGJYQXLI-KKERGYOBSA-N
MW232.28 g/mol
LogP1.72
Rot. Bonds

About (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione (PubChem CID 162916739) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione.

Molecular Properties

Compound Name(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
PubChem CID162916739
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
SMILESC[C@H]1C(=O)O[C@H]2[C@H]1CC[C@H]1[C@@]23C=CC(=O)[C@]13C
InChIInChI=1S/C14H16O3/c1-7-8-3-4-9-13(2)10(15)5-6-14(9,13)11(8)17-12(7)16/h5-9,11H,3-4H2,1-2H3/t7-,8+,9-,11+,13+,14+/m1/s1
InChIKeyKKEMJECGJYQXLI-KKERGYOBSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The IUPAC name of (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione (CID 162916739) is (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione.
What is the SMILES notation for (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The canonical SMILES for (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione is C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@H]1[C@@]23C=CC(=O)[C@]13C.
What is the InChIKey of (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The InChIKey is KKEMJECGJYQXLI-KKERGYOBSA-N. The full InChI is InChI=1S/C14H16O3/c1-7-8-3-4-9-13(2)10(15)5-6-14(9,13)11(8)17-12(7)16/h5-9,11H,3-4H2,1-2H3/t7-,8+,9-,11+,13+,14+/m1/s1.
What are the key properties of (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
(1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione has a molecular weight of 232.28 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,9S,10R)-5,10-dimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione is sourced from PubChem (CID 162916739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).