(1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione

C15H16O4 — CID 10422717

IUPAC(1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3/t8-,10-,12-,13+,15-/m0/s1
InChIKeyIQFFYNSHANWLIR-FJKOOJNLSA-N
MW260.29 g/mol
LogP1.55
Rot. Bonds

About (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione

(1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione (PubChem CID 10422717) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione.

Molecular Properties

Compound Name(1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
PubChem CID10422717
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3/t8-,10-,12-,13+,15-/m0/s1
InChIKeyIQFFYNSHANWLIR-FJKOOJNLSA-N
XLogP1.55
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione?
The IUPAC name of (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione (CID 10422717) is (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione.
What is the SMILES notation for (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione?
The canonical SMILES for (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione is C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12.
What is the InChIKey of (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione?
The InChIKey is IQFFYNSHANWLIR-FJKOOJNLSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-4-5-8-7(2)14(17)18-12(8)10-9(6)11(16)13-15(10,3)19-13/h8,10,12-13H,2,4-5H2,1,3H3/t8-,10-,12-,13+,15-/m0/s1.
What are the key properties of (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione?
(1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione has a molecular weight of 260.29 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,12S,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-ene-4,11-dione is sourced from PubChem (CID 10422717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).