(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

C12H14O3 — CID 177456541

IUPAC(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
SMILESCC1=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/C12H14O3/c1-4-2-7-8-5-3-6-9(8)10(4)14-12(6)15-11(5)13-7/h2,5-12H,3H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+/m1/s1
InChIKeyYUDBAPNEZDQABR-HYZWYILVSA-N
MW206.24 g/mol
LogP1.29
Rot. Bonds

About (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

(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 (PubChem CID 177456541) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177456541
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(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
SMILESCC1=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/C12H14O3/c1-4-2-7-8-5-3-6-9(8)10(4)14-12(6)15-11(5)13-7/h2,5-12H,3H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+/m1/s1
InChIKeyYUDBAPNEZDQABR-HYZWYILVSA-N
XLogP1.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
CID 10584482
(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
(1S,6S,7S)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene
CID 44521740
(1R,6S,7R)-2-(methoxymethoxymethyl)-6-methyl-8-oxatricyclo[5.2.2.01,6]undec-2-ene
CID 46245444
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,5R,8S,9S,10R,11S,13R)-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene
CID 177383487

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=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,5S,8R,9S,10R,11S,13R)-6-methyl-2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradec-6-ene?
The InChIKey is YUDBAPNEZDQABR-HYZWYILVSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-2-7-8-5-3-6-9(8)10(4)14-12(6)15-11(5)13-7/h2,5-12H,3H2,1H3/t5-,6+,7+,8+,9+,10-,11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 206.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177456541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).