(1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene

C13H18O2 — CID 11790385

IUPAC(1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene
SMILESC[C@@]12[C@H]3CC=C[C@@]14CCC[C@@H]2O[C@@H](C3)O4
InChIInChI=1S/C13H18O2/c1-12-9-4-2-6-13(12)7-3-5-10(12)14-11(8-9)15-13/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10-,11+,12-,13+/m0/s1
InChIKeyNWHXVGDRWOYNGC-IEECTRCBSA-N
MW206.28 g/mol
LogP2.64
Rot. Bonds

About (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene

(1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene (PubChem CID 11790385) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene.

Molecular Properties

Compound Name(1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene
PubChem CID11790385
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene
SMILESC[C@@]12[C@H]3CC=C[C@@]14CCC[C@@H]2O[C@@H](C3)O4
InChIInChI=1S/C13H18O2/c1-12-9-4-2-6-13(12)7-3-5-10(12)14-11(8-9)15-13/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10-,11+,12-,13+/m0/s1
InChIKeyNWHXVGDRWOYNGC-IEECTRCBSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene?
The IUPAC name of (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene (CID 11790385) is (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene.
What is the SMILES notation for (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene?
The canonical SMILES for (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene is C[C@@]12[C@H]3CC=C[C@@]14CCC[C@@H]2O[C@@H](C3)O4.
What is the InChIKey of (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene?
The InChIKey is NWHXVGDRWOYNGC-IEECTRCBSA-N. The full InChI is InChI=1S/C13H18O2/c1-12-9-4-2-6-13(12)7-3-5-10(12)14-11(8-9)15-13/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10-,11+,12-,13+/m0/s1.
What are the key properties of (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene?
(1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene has a molecular weight of 206.28 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,9S,14S)-14-methyl-6,13-dioxatetracyclo[5.5.1.11,5.09,14]tetradec-11-ene is sourced from PubChem (CID 11790385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).