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

C15H22O4 — CID 11437049

IUPAC(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione
SMILESC[C@H]1C(=O)O[C@H]2[C@]1(O)C(=O)C[C@@H]1CCC[C@H](C)[C@]12C
InChIInChI=1S/C15H22O4/c1-8-5-4-6-10-7-11(16)15(18)9(2)12(17)19-13(15)14(8,10)3/h8-10,13,18H,4-7H2,1-3H3/t8-,9-,10-,13+,14+,15+/m0/s1
InChIKeyUBYUNTMRNPBFEF-ABIYZMKXSA-N
MW266.34 g/mol
LogP1.69
Rot. Bonds

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

(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione (PubChem CID 11437049) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione.

Molecular Properties

Compound Name(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione
PubChem CID11437049
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione
SMILESC[C@H]1C(=O)O[C@H]2[C@]1(O)C(=O)C[C@@H]1CCC[C@H](C)[C@]12C
InChIInChI=1S/C15H22O4/c1-8-5-4-6-10-7-11(16)15(18)9(2)12(17)19-13(15)14(8,10)3/h8-10,13,18H,4-7H2,1-3H3/t8-,9-,10-,13+,14+,15+/m0/s1
InChIKeyUBYUNTMRNPBFEF-ABIYZMKXSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione?
The IUPAC name of (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione (CID 11437049) is (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione.
What is the SMILES notation for (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione?
The canonical SMILES for (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione is C[C@H]1C(=O)O[C@H]2[C@]1(O)C(=O)C[C@@H]1CCC[C@H](C)[C@]12C.
What is the InChIKey of (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione?
The InChIKey is UBYUNTMRNPBFEF-ABIYZMKXSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-5-4-6-10-7-11(16)15(18)9(2)12(17)19-13(15)14(8,10)3/h8-10,13,18H,4-7H2,1-3H3/t8-,9-,10-,13+,14+,15+/m0/s1.
What are the key properties of (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione?
(3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione has a molecular weight of 266.34 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aS,9S,9aR,9bR)-3a-hydroxy-3,9,9a-trimethyl-3,5,5a,6,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2,4-dione is sourced from PubChem (CID 11437049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).