(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane

C17H22O5 — CID 10335299

IUPAC(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
SMILESCCO[C@H]1C[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]2O1
InChIInChI=1S/C17H22O5/c1-2-18-14-8-12-9-19-13-10-20-17(11-6-4-3-5-7-11)22-16(13)15(12)21-14/h3-7,12-17H,2,8-10H2,1H3/t12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyIQKNLPJGYROCEQ-JXMXSTLTSA-N
MW306.36 g/mol
LogP2.27
Rot. Bonds3

About (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane

(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 10335299) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
PubChem CID10335299
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
SMILESCCO[C@H]1C[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]2O1
InChIInChI=1S/C17H22O5/c1-2-18-14-8-12-9-19-13-10-20-17(11-6-4-3-5-7-11)22-16(13)15(12)21-14/h3-7,12-17H,2,8-10H2,1H3/t12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyIQKNLPJGYROCEQ-JXMXSTLTSA-N
XLogP2.27
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]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

(1R,2R,4R,7S,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 126969884
(2S,4S)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 58060694
(1R,10R)-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 144720661
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70904884
(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715
(2S,4aR,7S,8R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 97267898
(4R,4aR,6R,8aS)-6-phenyl-4-[(4R)-2-phenyl-1,3-dioxolan-4-yl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 23252784

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane (CID 10335299) is (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane is CCO[C@H]1C[C@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]2O1.
What is the InChIKey of (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is IQKNLPJGYROCEQ-JXMXSTLTSA-N. The full InChI is InChI=1S/C17H22O5/c1-2-18-14-8-12-9-19-13-10-20-17(11-6-4-3-5-7-11)22-16(13)15(12)21-14/h3-7,12-17H,2,8-10H2,1H3/t12-,13+,14+,15-,16+,17+/m0/s1.
What are the key properties of (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane?
(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 306.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 10335299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).