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

C14H20O4 — CID 162998199

IUPAC(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CCC(=O)[C@H]21
InChIInChI=1S/C14H20O4/c1-7-8-5-6-14(2)10(16)4-3-9(15)11(14)12(8)18-13(7)17/h7-8,10-12,16H,3-6H2,1-2H3/t7-,8-,10+,11+,12-,14-/m0/s1
InChIKeyAOEDWRCLPWZDGO-AICHZTSWSA-N
MW252.31 g/mol
LogP1.30
Rot. Bonds

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

(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione (PubChem CID 162998199) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
PubChem CID162998199
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CCC(=O)[C@H]21
InChIInChI=1S/C14H20O4/c1-7-8-5-6-14(2)10(16)4-3-9(15)11(14)12(8)18-13(7)17/h7-8,10-12,16H,3-6H2,1-2H3/t7-,8-,10+,11+,12-,14-/m0/s1
InChIKeyAOEDWRCLPWZDGO-AICHZTSWSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
The IUPAC name of (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione (CID 162998199) is (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione.
What is the SMILES notation for (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
The canonical SMILES for (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CCC(=O)[C@H]21.
What is the InChIKey of (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
The InChIKey is AOEDWRCLPWZDGO-AICHZTSWSA-N. The full InChI is InChI=1S/C14H20O4/c1-7-8-5-6-14(2)10(16)4-3-9(15)11(14)12(8)18-13(7)17/h7-8,10-12,16H,3-6H2,1-2H3/t7-,8-,10+,11+,12-,14-/m0/s1.
What are the key properties of (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
(3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione has a molecular weight of 252.31 g/mol, XLogP of 1.30, 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,9aS,9bS)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione is sourced from PubChem (CID 162998199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).