(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde

C15H18O4 — CID 45269138

IUPAC(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(C=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H18O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,8,11-13H,1,3,5-7H2,2H3/b10-4+/t11-,12-,13-,15+/m0/s1
InChIKeyTZIPSCRSSJQDML-OOCKOLEWSA-N
MW262.30 g/mol
LogP1.94
Rot. Bonds1

About (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde

(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde (PubChem CID 45269138) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde
PubChem CID45269138
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(C=O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C15H18O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,8,11-13H,1,3,5-7H2,2H3/b10-4+/t11-,12-,13-,15+/m0/s1
InChIKeyTZIPSCRSSJQDML-OOCKOLEWSA-N
XLogP1.94
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde?
The IUPAC name of (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde (CID 45269138) is (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde.
What is the SMILES notation for (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde?
The canonical SMILES for (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde is C=C1C(=O)O[C@H]2[C@H]1CC/C(C=O)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde?
The InChIKey is TZIPSCRSSJQDML-OOCKOLEWSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-11-6-5-10(8-16)4-3-7-15(2)13(19-15)12(11)18-14(9)17/h4,8,11-13H,1,3,5-7H2,2H3/b10-4+/t11-,12-,13-,15+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde?
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde has a molecular weight of 262.30 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carbaldehyde is sourced from PubChem (CID 45269138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).