ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate

C16H22O4 — CID 10850220

IUPACethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCC[C@@H]2C=C2C(=O)O[C@@H](C)[C@@H]21
InChIInChI=1S/C16H22O4/c1-3-19-16(18)14-11-7-5-4-6-10(11)8-12-13(14)9(2)20-15(12)17/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-,13-,14+/m0/s1
InChIKeySWOIVYYZGZHORL-GGFUIZRSSA-N
MW278.35 g/mol
LogP2.47
Rot. Bonds2

About ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate

ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate (PubChem CID 10850220) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate
PubChem CID10850220
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCC[C@@H]2C=C2C(=O)O[C@@H](C)[C@@H]21
InChIInChI=1S/C16H22O4/c1-3-19-16(18)14-11-7-5-4-6-10(11)8-12-13(14)9(2)20-15(12)17/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-,13-,14+/m0/s1
InChIKeySWOIVYYZGZHORL-GGFUIZRSSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-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

Nagilactone F
CID 181498
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 46881219
Cinnamolide
CID 12303261
Yukonin
CID 9882005
Neotussilagolactone
CID 131751132
[(5aR,7S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e]isobenzofuran-7-yl] acetate
CID 15957671
Desoxyarticulin
CID 129907261
1,6-O,O-diacetylbritannilactone [M+H]+
CID 25018669
Acetic acid (4S)-4-[(3aR)-2-oxo-3-methylene-4alpha-acetoxy-6-methyl-2,3,3aalpha,4,7,7aalpha-hexahydrobenzofuran-5-yl]pentyl ester
CID 56601800
[(3aR,5S,8R,9E,11aS)-5-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
CID 162643088
Dendocarbin G
CID 11021755
[(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
CID 12039271

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate?
The IUPAC name of ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate (CID 10850220) is ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CCCC[C@@H]2C=C2C(=O)O[C@@H](C)[C@@H]21.
What is the InChIKey of ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate?
The InChIKey is SWOIVYYZGZHORL-GGFUIZRSSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-19-16(18)14-11-7-5-4-6-10(11)8-12-13(14)9(2)20-15(12)17/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-,13-,14+/m0/s1.
What are the key properties of ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate?
ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,4R,4aS,8aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-4-carboxylate is sourced from PubChem (CID 10850220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).