4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione

C20H28O9 — CID 163192651

IUPAC4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
SMILESCOC1C(O)C2C(=C3C(O)C(O)C4(CC(C(C)O)C(=O)O4)C31C)C(=O)OC2(C)C
InChIInChI=1S/C20H28O9/c1-7(21)8-6-20(29-16(8)25)14(24)12(22)11-9-10(18(2,3)28-17(9)26)13(23)15(27-5)19(11,20)4/h7-8,10,12-15,21-24H,6H2,1-5H3
InChIKeyBRXMLDXATROHSI-UHFFFAOYSA-N
MW412.44 g/mol
LogP-0.95
Rot. Bonds2

About 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione

4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione (PubChem CID 163192651) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
PubChem CID163192651
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
SMILESCOC1C(O)C2C(=C3C(O)C(O)C4(CC(C(C)O)C(=O)O4)C31C)C(=O)OC2(C)C
InChIInChI=1S/C20H28O9/c1-7(21)8-6-20(29-16(8)25)14(24)12(22)11-9-10(18(2,3)28-17(9)26)13(23)15(27-5)19(11,20)4/h7-8,10,12-15,21-24H,6H2,1-5H3
InChIKeyBRXMLDXATROHSI-UHFFFAOYSA-N
XLogP-0.95
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
The IUPAC name of 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione (CID 163192651) is 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione.
What is the SMILES notation for 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
The canonical SMILES for 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione is COC1C(O)C2C(=C3C(O)C(O)C4(CC(C(C)O)C(=O)O4)C31C)C(=O)OC2(C)C.
What is the InChIKey of 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
The InChIKey is BRXMLDXATROHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O9/c1-7(21)8-6-20(29-16(8)25)14(24)12(22)11-9-10(18(2,3)28-17(9)26)13(23)15(27-5)19(11,20)4/h7-8,10,12-15,21-24H,6H2,1-5H3.
What are the key properties of 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione?
4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione has a molecular weight of 412.44 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione is sourced from PubChem (CID 163192651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).