5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C23H22O8 — CID 10025476

IUPAC5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C3C4C(=C5C(=O)OC(C)(C)OC5=O)C5C2[C@H]2C[C@@H]5C4C32)C(=O)O1
InChIInChI=1S/C23H22O8/c1-22(2)28-18(24)16(19(25)29-22)14-10-6-5-7-9-8(6)12(14)13(9)15(11(7)10)17-20(26)30-23(3,4)31-21(17)27/h6-13H,5H2,1-4H3/t6-,7+,8?,9?,10?,11?,12?,13?
InChIKeyNGQONMCYYIFSHF-NJXBWVHSSA-N
MW426.42 g/mol
LogP1.64
Rot. Bonds

About 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10025476) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10025476
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2C3C4C(=C5C(=O)OC(C)(C)OC5=O)C5C2[C@H]2C[C@@H]5C4C32)C(=O)O1
InChIInChI=1S/C23H22O8/c1-22(2)28-18(24)16(19(25)29-22)14-10-6-5-7-9-8(6)12(14)13(9)15(11(7)10)17-20(26)30-23(3,4)31-21(17)27/h6-13H,5H2,1-4H3/t6-,7+,8?,9?,10?,11?,12?,13?
InChIKeyNGQONMCYYIFSHF-NJXBWVHSSA-N
XLogP1.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10025476) is 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2C3C4C(=C5C(=O)OC(C)(C)OC5=O)C5C2[C@H]2C[C@@H]5C4C32)C(=O)O1.
What is the InChIKey of 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NGQONMCYYIFSHF-NJXBWVHSSA-N. The full InChI is InChI=1S/C23H22O8/c1-22(2)28-18(24)16(19(25)29-22)14-10-6-5-7-9-8(6)12(14)13(9)15(11(7)10)17-20(26)30-23(3,4)31-21(17)27/h6-13H,5H2,1-4H3/t6-,7+,8?,9?,10?,11?,12?,13?.
What are the key properties of 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 426.42 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-11-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10025476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).