(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione

C26H36O9 — CID 11167789

IUPAC(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
SMILESCC1=C2C(=O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3
InChIInChI=1S/C26H36O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,20-22,24,27,29-31H,4-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKeyGVSBVIDYKKDTET-DUYHXFDGSA-N
MW492.57 g/mol
LogP0.92
Rot. Bonds4

About (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione

(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione (PubChem CID 11167789) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione.

Molecular Properties

Compound Name(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
PubChem CID11167789
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
SMILESCC1=C2C(=O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3
InChIInChI=1S/C26H36O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,20-22,24,27,29-31H,4-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKeyGVSBVIDYKKDTET-DUYHXFDGSA-N
XLogP0.92
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
The IUPAC name of (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione (CID 11167789) is (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione.
What is the SMILES notation for (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
The canonical SMILES for (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione is CC1=C2C(=O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CC3.
What is the InChIKey of (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
The InChIKey is GVSBVIDYKKDTET-DUYHXFDGSA-N. The full InChI is InChI=1S/C26H36O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,20-22,24,27,29-31H,4-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,24-,25+,26+/m1/s1.
What are the key properties of (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione?
(4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione has a molecular weight of 492.57 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,10aR,11bR)-4,8,11b-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione is sourced from PubChem (CID 11167789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).