ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate

C17H26O4 — CID 135035103

IUPACethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C17H26O4/c1-4-20-15(19)17-9-5-8-16(2,3)13(17)7-6-11-12(17)10-21-14(11)18/h11-13H,4-10H2,1-3H3/t11-,12-,13-,17-/m0/s1
InChIKeyOOCKAAKGCMQWDQ-MRHIQRDNSA-N
MW294.39 g/mol
LogP2.95
Rot. Bonds2

About ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate

ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate (PubChem CID 135035103) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
PubChem CID135035103
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C17H26O4/c1-4-20-15(19)17-9-5-8-16(2,3)13(17)7-6-11-12(17)10-21-14(11)18/h11-13H,4-10H2,1-3H3/t11-,12-,13-,17-/m0/s1
InChIKeyOOCKAAKGCMQWDQ-MRHIQRDNSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate 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

ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11300492
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)cyclobutane-1-carboxylate
CID 79480407
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
(3aR,4S,5aS,9aS,9bS)-4-hydroxy-6,6,9a-trimethyl-3a,4,5,5a,7,8,9,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 163067020
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
The IUPAC name of ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate (CID 135035103) is ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate.
What is the SMILES notation for ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
The canonical SMILES for ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate is CCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC[C@@H]1C(=O)OC[C@@H]12.
What is the InChIKey of ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
The InChIKey is OOCKAAKGCMQWDQ-MRHIQRDNSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-20-15(19)17-9-5-8-16(2,3)13(17)7-6-11-12(17)10-21-14(11)18/h11-13H,4-10H2,1-3H3/t11-,12-,13-,17-/m0/s1.
What are the key properties of ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate?
ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate is sourced from PubChem (CID 135035103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).