(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one

C15H18O3 — CID 162929899

IUPAC(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one
SMILESCC1=C2C[C@H]3O[C@@]3(C)[C@H]2[C@@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h11-13H,4-6H2,1-3H3/t11-,12-,13-,15-/m1/s1
InChIKeyUHDFWCWSGUBZKZ-RGCMKSIDSA-N
MW246.31 g/mol
LogP2.52
Rot. Bonds

About (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one

(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one (PubChem CID 162929899) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one
PubChem CID162929899
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one
SMILESCC1=C2C[C@H]3O[C@@]3(C)[C@H]2[C@@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h11-13H,4-6H2,1-3H3/t11-,12-,13-,15-/m1/s1
InChIKeyUHDFWCWSGUBZKZ-RGCMKSIDSA-N
XLogP2.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one?
The IUPAC name of (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one (CID 162929899) is (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one.
What is the SMILES notation for (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one?
The canonical SMILES for (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one is CC1=C2C[C@H]3O[C@@]3(C)[C@H]2[C@@H]2OC(=O)C(C)=C2CC1.
What is the InChIKey of (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one?
The InChIKey is UHDFWCWSGUBZKZ-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h11-13H,4-6H2,1-3H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one?
(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one is sourced from PubChem (CID 162929899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).