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

C15H20O4 — CID 101265856

IUPAC(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1=O
InChIInChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3/t7-,9-,11+,13+,15-/m0/s1
InChIKeyRARZBOWMYCHUMB-NKTLSGRLSA-N
MW264.32 g/mol
LogP1.61
Rot. Bonds

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

(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 101265856) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID101265856
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1=O
InChIInChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3/t7-,9-,11+,13+,15-/m0/s1
InChIKeyRARZBOWMYCHUMB-NKTLSGRLSA-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 (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Related Compounds

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(3S,3aS,5aS,9bS)-3a,5,5a,6,7,9b-Hexahydro-3,5a,9-trimethylnaphtho(1,2-b)furan-2,8(3H,4H)-dione
CID 3082131
[(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS)-13-hydroxy-5b,8,11a,13a-tetramethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 101265856) is (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1=O.
What is the InChIKey of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is RARZBOWMYCHUMB-NKTLSGRLSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3/t7-,9-,11+,13+,15-/m0/s1.
What are the key properties of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-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 (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 101265856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).