(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one

C15H20O4 — CID 14466147

IUPAC(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C2CC1
InChIInChI=1S/C15H20O4/c1-9-4-3-7-15(2)13(19-15)12-10(6-5-9)11(8-16)14(17)18-12/h4,12-13,16H,3,5-8H2,1-2H3/b9-4+/t12-,13+,15+/m0/s1
InChIKeyVKVLIZXYYIZTGG-KURIVACZSA-N
MW264.32 g/mol
LogP1.88
Rot. Bonds1

About (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one

(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one (PubChem CID 14466147) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one.

Molecular Properties

Compound Name(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
PubChem CID14466147
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C2CC1
InChIInChI=1S/C15H20O4/c1-9-4-3-7-15(2)13(19-15)12-10(6-5-9)11(8-16)14(17)18-12/h4,12-13,16H,3,5-8H2,1-2H3/b9-4+/t12-,13+,15+/m0/s1
InChIKeyVKVLIZXYYIZTGG-KURIVACZSA-N
XLogP1.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one?
The IUPAC name of (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one (CID 14466147) is (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one.
What is the SMILES notation for (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one?
The canonical SMILES for (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one is C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C2CC1.
What is the InChIKey of (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one?
The InChIKey is VKVLIZXYYIZTGG-KURIVACZSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-3-7-15(2)13(19-15)12-10(6-5-9)11(8-16)14(17)18-12/h4,12-13,16H,3,5-8H2,1-2H3/b9-4+/t12-,13+,15+/m0/s1.
What are the key properties of (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one?
(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one has a molecular weight of 264.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one is sourced from PubChem (CID 14466147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).