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

C15H22O3 — CID 15720108

IUPAC(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](O)[C@@]2(C)CCC1
InChIInChI=1S/C15H22O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10+,11+,13-,15-/m1/s1
InChIKeyYPNMRJBBUYFGNU-PQNYFRGHSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

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

(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 15720108) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID15720108
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](O)[C@@]2(C)CCC1
InChIInChI=1S/C15H22O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10+,11+,13-,15-/m1/s1
InChIKeyYPNMRJBBUYFGNU-PQNYFRGHSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963
(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one
CID 162878701
(3aS,5aR,6R,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 163101684
(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 162893257
(3aS,5aS,6S,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14414343
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 155521064
(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 97046227
[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958
(3S,3aR,4aS,5S,8aR,9aS)-3,5,8a-trimethyl-3a,4,4a,5,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,6-dione
CID 14414771

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 15720108) is (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](O)[C@@]2(C)CCC1.
What is the InChIKey of (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is YPNMRJBBUYFGNU-PQNYFRGHSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-4-6-15(3)11(16)7-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10+,11+,13-,15-/m1/s1.
What are the key properties of (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one?
(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 15720108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).