(1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene

C11H12O3 — CID 177383487

IUPAC(1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
SMILESC1=C[C@H]2O[C@H]3O[C@H]4O[C@@H]1[C@@H]1[C@H]4C[C@H]3[C@@H]12
InChIInChI=1S/C11H12O3/c1-2-7-9-5-3-4-8(9)6(1)12-10(4)14-11(5)13-7/h1-2,4-11H,3H2/t4-,5+,6+,7-,8+,9-,10-,11+
InChIKeyJKKJZRTVSNGABX-LVDCAZFNSA-N
MW192.21 g/mol
LogP0.90
Rot. Bonds

About (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene

(1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene (PubChem CID 177383487) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene.

Molecular Properties

Compound Name(1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
PubChem CID177383487
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
SMILESC1=C[C@H]2O[C@H]3O[C@H]4O[C@@H]1[C@@H]1[C@H]4C[C@H]3[C@@H]12
InChIInChI=1S/C11H12O3/c1-2-7-9-5-3-4-8(9)6(1)12-10(4)14-11(5)13-7/h1-2,4-11H,3H2/t4-,5+,6+,7-,8+,9-,10-,11+
InChIKeyJKKJZRTVSNGABX-LVDCAZFNSA-N
XLogP0.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene with MolForge

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Related Compounds

(1'S,3'R,4'R,6'S,7'S,11'R)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol
CID 24851317
(1R,7R,10R,12S,13S,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-ene
CID 10679881
(1R,3S,5R,8S,9S,10S,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
CID 10583899
(1R,3S,5S,8R,9S,10S,11S,13R)-6-methyl-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
CID 10750780
(1'R,6'R,7'R,11'S)-6'-ethenylspiro[1,3-dioxolane-2,8'-2-oxatricyclo[5.3.1.04,11]undec-9-ene]-3'-ol
CID 25103390
2-[[(1R,2S,3R,6S,7R,8S)-6-(methoxymethoxy)-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]oxane
CID 100948213
(1R,3S,5S,8R,9S,10R,11S,13R)-6-methyl-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
CID 177456541

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene?
The IUPAC name of (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene (CID 177383487) is (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene.
What is the SMILES notation for (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene?
The canonical SMILES for (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene is C1=C[C@H]2O[C@H]3O[C@H]4O[C@@H]1[C@@H]1[C@H]4C[C@H]3[C@@H]12.
What is the InChIKey of (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene?
The InChIKey is JKKJZRTVSNGABX-LVDCAZFNSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-7-9-5-3-4-8(9)6(1)12-10(4)14-11(5)13-7/h1-2,4-11H,3H2/t4-,5+,6+,7-,8+,9-,10-,11+.
What are the key properties of (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene?
(1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene has a molecular weight of 192.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene is sourced from PubChem (CID 177383487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).