(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene

C15H22O — CID 11816829

IUPAC(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene
SMILESC/C1=C/[C@H]2CC(C)(C)[C@H]3OC/C(=C/CC1)[C@@H]23
InChIInChI=1S/C15H22O/c1-10-5-4-6-11-9-16-14-13(11)12(7-10)8-15(14,2)3/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13-,14-/m0/s1
InChIKeyGCEXPRRFWOQCGC-KNKAFWNXSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds

About (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene

(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene (PubChem CID 11816829) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene.

Molecular Properties

Compound Name(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene
PubChem CID11816829
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene
SMILESC/C1=C/[C@H]2CC(C)(C)[C@H]3OC/C(=C/CC1)[C@@H]23
InChIInChI=1S/C15H22O/c1-10-5-4-6-11-9-16-14-13(11)12(7-10)8-15(14,2)3/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13-,14-/m0/s1
InChIKeyGCEXPRRFWOQCGC-KNKAFWNXSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene?
The IUPAC name of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene (CID 11816829) is (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene.
What is the SMILES notation for (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene?
The canonical SMILES for (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene is C/C1=C/[C@H]2CC(C)(C)[C@H]3OC/C(=C/CC1)[C@@H]23.
What is the InChIKey of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene?
The InChIKey is GCEXPRRFWOQCGC-KNKAFWNXSA-N. The full InChI is InChI=1S/C15H22O/c1-10-5-4-6-11-9-16-14-13(11)12(7-10)8-15(14,2)3/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13-,14-/m0/s1.
What are the key properties of (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene?
(1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene has a molecular weight of 218.34 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,7R,8Z,13R)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-1(12),8-diene is sourced from PubChem (CID 11816829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).