4,8,11b-trimethyl-4-[[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 85422318

IUPAC4,8,11b-trimethyl-4-[[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(CC2OC1=O)C1(C)CCCC(C)(COC2OC(CO)C(O)C(O)C2O)C1CC3
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
InChIKeyGVSBVIDYKKDTET-UHFFFAOYSA-N
MW492.57 g/mol
LogP0.92
Rot. Bonds4

About 4,8,11b-trimethyl-4-[[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

4,8,11b-trimethyl-4-[[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 85422318) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is 4,8,11b-trimethyl-4-[[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 Name4,8,11b-trimethyl-4-[[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 CID85422318
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name4,8,11b-trimethyl-4-[[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(CC2OC1=O)C1(C)CCCC(C)(COC2OC(CO)C(O)C(O)C2O)C1CC3
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
InChIKeyGVSBVIDYKKDTET-UHFFFAOYSA-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 4,8,11b-trimethyl-4-[[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 4,8,11b-trimethyl-4-[[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 4,8,11b-trimethyl-4-[[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 85422318) is 4,8,11b-trimethyl-4-[[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 4,8,11b-trimethyl-4-[[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 4,8,11b-trimethyl-4-[[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(CC2OC1=O)C1(C)CCCC(C)(COC2OC(CO)C(O)C(O)C2O)C1CC3.
What is the InChIKey of 4,8,11b-trimethyl-4-[[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-UHFFFAOYSA-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.
What are the key properties of 4,8,11b-trimethyl-4-[[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?
4,8,11b-trimethyl-4-[[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 4,8,11b-trimethyl-4-[[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 85422318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).