(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C15H20O3 — CID 123281182

IUPAC(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@@H]2C3OC3[C@@H](C)CC=C(C)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-6-9(2)12-14(17-12)13-11(7-5-8)10(3)15(16)18-13/h4,9,11-14H,3,5-7H2,1-2H3/t9-,11-,12?,13-,14?/m0/s1
InChIKeyBZBJDFFISUCVKK-FJTQFYAKSA-N
MW248.32 g/mol
LogP2.62
Rot. Bonds

About (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 123281182) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID123281182
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)O[C@@H]2C3OC3[C@@H](C)CC=C(C)CC[C@@H]12
InChIInChI=1S/C15H20O3/c1-8-4-6-9(2)12-14(17-12)13-11(7-5-8)10(3)15(16)18-13/h4,9,11-14H,3,5-7H2,1-2H3/t9-,11-,12?,13-,14?/m0/s1
InChIKeyBZBJDFFISUCVKK-FJTQFYAKSA-N
XLogP2.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S,7E,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 89393564
5-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 162941255
(1R,2S,4S,7E,11S)-4,8-dimethyl-12-methylidene-14-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 130312235
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one
CID 102285223
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083
(3aS,9aS,9bS)-6-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 14779605
(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 163100018

Frequently Asked Questions

What is the IUPAC name of (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 123281182) is (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C=C1C(=O)O[C@@H]2C3OC3[C@@H](C)CC=C(C)CC[C@@H]12.
What is the InChIKey of (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is BZBJDFFISUCVKK-FJTQFYAKSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-6-9(2)12-14(17-12)13-11(7-5-8)10(3)15(16)18-13/h4,9,11-14H,3,5-7H2,1-2H3/t9-,11-,12?,13-,14?/m0/s1.
What are the key properties of (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 248.32 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 123281182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).