(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene

C15H22O — CID 11390349

IUPAC(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene
SMILESC/C1=C/C2=CC(C)(C)[C@H]3OC[C@@H](CCC1)[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/h7-8,11,13-14H,4-6,9H2,1-3H3/b10-7-/t11-,13+,14+/m1/s1
InChIKeyCLZMNFGQBCUQSD-GGUVDMOTSA-N
MW218.34 g/mol
LogP3.71
Rot. Bonds

About (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene

(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene (PubChem CID 11390349) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene.

Molecular Properties

Compound Name(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene
PubChem CID11390349
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene
SMILESC/C1=C/C2=CC(C)(C)[C@H]3OC[C@@H](CCC1)[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/h7-8,11,13-14H,4-6,9H2,1-3H3/b10-7-/t11-,13+,14+/m1/s1
InChIKeyCLZMNFGQBCUQSD-GGUVDMOTSA-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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene?
The IUPAC name of (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene (CID 11390349) is (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene.
What is the SMILES notation for (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene?
The canonical SMILES for (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene is C/C1=C/C2=CC(C)(C)[C@H]3OC[C@@H](CCC1)[C@@H]23.
What is the InChIKey of (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene?
The InChIKey is CLZMNFGQBCUQSD-GGUVDMOTSA-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/h7-8,11,13-14H,4-6,9H2,1-3H3/b10-7-/t11-,13+,14+/m1/s1.
What are the key properties of (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene?
(1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-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 (1S,4S,8Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,8-diene is sourced from PubChem (CID 11390349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).