(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane

C18H24O5 — CID 11034557

IUPAC(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
SMILESCC[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2CC[C@@H]2O[C@@H]21
InChIInChI=1S/C18H24O5/c1-3-13-17-15(22-17)9-8-14-16(21-13)10-20-18(23-14)11-4-6-12(19-2)7-5-11/h4-7,13-18H,3,8-10H2,1-2H3/t13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyRGDUTQVGQOGNQB-SJUNHDGSSA-N
MW320.38 g/mol
LogP2.83
Rot. Bonds3

About (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane

(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane (PubChem CID 11034557) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane.

Molecular Properties

Compound Name(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
PubChem CID11034557
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
SMILESCC[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2CC[C@@H]2O[C@@H]21
InChIInChI=1S/C18H24O5/c1-3-13-17-15(22-17)9-8-14-16(21-13)10-20-18(23-14)11-4-6-12(19-2)7-5-11/h4-7,13-18H,3,8-10H2,1-2H3/t13-,14-,15-,16+,17+,18+/m0/s1
InChIKeyRGDUTQVGQOGNQB-SJUNHDGSSA-N
XLogP2.83
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
CID 102317710
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(2S,6S)-4-ethyl-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 134171336
CID 59269508
CID 59269508
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
CID 16720996
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10549132
(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine
CID 67372159
[(2R,4R,5R)-2-(4-methoxyphenyl)-5-propoxy-1,3-dioxan-4-yl]methanol
CID 71146249
1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935772

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane?
The IUPAC name of (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane (CID 11034557) is (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane.
What is the SMILES notation for (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane?
The canonical SMILES for (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane is CC[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2CC[C@@H]2O[C@@H]21.
What is the InChIKey of (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane?
The InChIKey is RGDUTQVGQOGNQB-SJUNHDGSSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-13-17-15(22-17)9-8-14-16(21-13)10-20-18(23-14)11-4-6-12(19-2)7-5-11/h4-7,13-18H,3,8-10H2,1-2H3/t13-,14-,15-,16+,17+,18+/m0/s1.
What are the key properties of (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane?
(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane has a molecular weight of 320.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane is sourced from PubChem (CID 11034557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).