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

C17H26O3 — CID 135035104

IUPACethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CCC1=COC[C@@H]12
InChIInChI=1S/C17H26O3/c1-4-20-15(18)17-9-5-8-16(2,3)14(17)7-6-12-10-19-11-13(12)17/h10,13-14H,4-9,11H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyPMUAJMLKOWLKMV-ZQIUZPCESA-N
MW278.39 g/mol
LogP3.69
Rot. Bonds2

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

ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate (PubChem CID 135035104) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate.

Molecular Properties

Compound Nameethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate
PubChem CID135035104
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CCC1=COC[C@@H]12
InChIInChI=1S/C17H26O3/c1-4-20-15(18)17-9-5-8-16(2,3)14(17)7-6-12-10-19-11-13(12)17/h10,13-14H,4-9,11H2,1-3H3/t13-,14-,17-/m0/s1
InChIKeyPMUAJMLKOWLKMV-ZQIUZPCESA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate with MolForge

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Related Compounds

Antrocin
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19-Hydoxylabda-8(17)-en-16,15-olide
CID 11544279
3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate
CID 75368758
(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 44568209
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-tetrahydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 10831597
(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 11064353
(3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14486955
[(3R)-5-[(1S,4aR,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 13945198
(4aS,7aR,10aS,11aR,11bS)-4,4,7a,11b-tetramethyl-2,4a,5,6,10,10a,11,11a-octahydro-1H-naphtho[1,2-f][2]benzofuran-3,8-dione
CID 14635543
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3R)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 15602380
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968952
methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968953

Frequently Asked Questions

What is the IUPAC name of ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate?
The IUPAC name of ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate (CID 135035104) is ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate.
What is the SMILES notation for ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate?
The canonical SMILES for ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate is CCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CCC1=COC[C@@H]12.
What is the InChIKey of ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate?
The InChIKey is PMUAJMLKOWLKMV-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H26O3/c1-4-20-15(18)17-9-5-8-16(2,3)14(17)7-6-12-10-19-11-13(12)17/h10,13-14H,4-9,11H2,1-3H3/t13-,14-,17-/m0/s1.
What are the key properties of ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate?
ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aS,9aR,9bS)-6,6-dimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9a-carboxylate is sourced from PubChem (CID 135035104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).