(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione

C15H20O5 — CID 162934242

IUPAC(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(OO)[C@H]21
InChIInChI=1S/C15H20O5/c1-8-9-4-6-14(2)10(16)5-7-15(3,20-18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9+,11-,12+,14-,15-/m0/s1
InChIKeyGPWOVUKAMABICF-FVQLFGEKSA-N
MW280.32 g/mol
LogP1.97
Rot. Bonds1

About (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione

(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione (PubChem CID 162934242) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
PubChem CID162934242
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(OO)[C@H]21
InChIInChI=1S/C15H20O5/c1-8-9-4-6-14(2)10(16)5-7-15(3,20-18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9+,11-,12+,14-,15-/m0/s1
InChIKeyGPWOVUKAMABICF-FVQLFGEKSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-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

(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
6,6a,9-trihydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 163041368
(1S,2R,5S,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-7-one
CID 163064454
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
(3S,3aS,5aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 163186727
(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
CID 162870577
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
(3S,3aS,5aS,9R,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 11770399
6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 72796568

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
The IUPAC name of (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione (CID 162934242) is (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione is C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(OO)[C@H]21.
What is the InChIKey of (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
The InChIKey is GPWOVUKAMABICF-FVQLFGEKSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-9-4-6-14(2)10(16)5-7-15(3,20-18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9+,11-,12+,14-,15-/m0/s1.
What are the key properties of (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione?
(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione has a molecular weight of 280.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 162934242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).