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

C15H20O5 — CID 124827147

IUPAC(5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O
InChIInChI=1S/C15H20O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9,11,16,19H,4-5,7H2,1-3H3/t9-,11+,14+,15+/m0/s1
InChIKeyGRRDEVSJWVNFRW-FOOGCRFISA-N
MW280.32 g/mol
LogP0.59
Rot. Bonds

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

(5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione (PubChem CID 124827147) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione.

Molecular Properties

Compound Name(5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione
PubChem CID124827147
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O
InChIInChI=1S/C15H20O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9,11,16,19H,4-5,7H2,1-3H3/t9-,11+,14+,15+/m0/s1
InChIKeyGRRDEVSJWVNFRW-FOOGCRFISA-N
XLogP0.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,5aS,9aS,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 38350228
(5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 23955806
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
CID 75007145
[(5R,5aR,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
CID 51693294
[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate
CID 93063462
[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 23983650
[(5R,5aR,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6R,7S)-6,7-dihydroxyocta-2,4-dienoate
CID 38354328
2-hydroxy-4a,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272626
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-5-one
CID 162623235
7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
CID 71414168
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
CID 170989083

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione?
The IUPAC name of (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione (CID 124827147) is (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione.
What is the SMILES notation for (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione?
The canonical SMILES for (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione is CC1(C)C(=O)CC[C@]2(C)[C@@H]1[C@@H](O)C=C1COC(=O)[C@]12O.
What is the InChIKey of (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione?
The InChIKey is GRRDEVSJWVNFRW-FOOGCRFISA-N. The full InChI is InChI=1S/C15H20O5/c1-13(2)10(17)4-5-14(3)11(13)9(16)6-8-7-20-12(18)15(8,14)19/h6,9,11,16,19H,4-5,7H2,1-3H3/t9-,11+,14+,15+/m0/s1.
What are the key properties of (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione?
(5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione has a molecular weight of 280.32 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,9aR,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-5,5a,8,9-tetrahydro-3H-benzo[g][2]benzofuran-1,7-dione is sourced from PubChem (CID 124827147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).