(1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

C21H34O6 — CID 11246039

IUPAC(1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILESCC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C21H34O6/c1-5-15-11-17-7-9-18(26-17)13(3)20(22)24-12(2)10-16-6-8-19(25-16)14(4)21(23)27-15/h12-19H,5-11H2,1-4H3/t12-,13+,14+,15-,16-,17-,18+,19+/m1/s1
InChIKeyVLXJANUFVJNWKB-IDBRTZOQSA-N
MW382.50 g/mol
LogP3.40
Rot. Bonds1

About (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

(1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione (PubChem CID 11246039) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione.

Molecular Properties

Compound Name(1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
PubChem CID11246039
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
SMILESCC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
InChIInChI=1S/C21H34O6/c1-5-15-11-17-7-9-18(26-17)13(3)20(22)24-12(2)10-16-6-8-19(25-16)14(4)21(23)27-15/h12-19H,5-11H2,1-4H3/t12-,13+,14+,15-,16-,17-,18+,19+/m1/s1
InChIKeyVLXJANUFVJNWKB-IDBRTZOQSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The IUPAC name of (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione (CID 11246039) is (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione.
What is the SMILES notation for (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The canonical SMILES for (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione is CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1.
What is the InChIKey of (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
The InChIKey is VLXJANUFVJNWKB-IDBRTZOQSA-N. The full InChI is InChI=1S/C21H34O6/c1-5-15-11-17-7-9-18(26-17)13(3)20(22)24-12(2)10-16-6-8-19(25-16)14(4)21(23)27-15/h12-19H,5-11H2,1-4H3/t12-,13+,14+,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione?
(1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione has a molecular weight of 382.50 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,10S,11S,14R,16R)-5-ethyl-2,11,14-trimethyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione is sourced from PubChem (CID 11246039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).