(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione

C15H20O4 — CID 155532054

IUPAC(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione
SMILESCC1=C2C[C@H]3[C@@H](C[C@]2(C)C(O)CC1=O)OC(=O)[C@@H]3C
InChIInChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h7,9,12-13,17H,4-6H2,1-3H3/t7-,9-,12-,13?,15+/m1/s1
InChIKeyCOIRNPAUKDQXLQ-UUHRHNHQSA-N
MW264.32 g/mol
LogP1.61
Rot. Bonds

About (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione

(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione (PubChem CID 155532054) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione
PubChem CID155532054
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione
SMILESCC1=C2C[C@H]3[C@@H](C[C@]2(C)C(O)CC1=O)OC(=O)[C@@H]3C
InChIInChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h7,9,12-13,17H,4-6H2,1-3H3/t7-,9-,12-,13?,15+/m1/s1
InChIKeyCOIRNPAUKDQXLQ-UUHRHNHQSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione?
The IUPAC name of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione (CID 155532054) is (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione.
What is the SMILES notation for (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione?
The canonical SMILES for (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione is CC1=C2C[C@H]3[C@@H](C[C@]2(C)C(O)CC1=O)OC(=O)[C@@H]3C.
What is the InChIKey of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione?
The InChIKey is COIRNPAUKDQXLQ-UUHRHNHQSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h7,9,12-13,17H,4-6H2,1-3H3/t7-,9-,12-,13?,15+/m1/s1.
What are the key properties of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione?
(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione has a molecular weight of 264.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione is sourced from PubChem (CID 155532054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).