[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

C18H22O4 — CID 15896038

IUPAC[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCCC1=C2C[C@@]3(C)C(=CC[C@H](OC(C)=O)[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C18H22O4/c1-5-13-14-9-18(4)10(2)15(21-11(3)19)7-6-12(18)8-16(14)22-17(13)20/h6,8,10,15H,5,7,9H2,1-4H3/t10-,15-,18+/m0/s1
InChIKeyIANAYGYGYALUAC-XIWSCHCOSA-N
MW302.37 g/mol
LogP3.44
Rot. Bonds2

About [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 15896038) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID15896038
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCCC1=C2C[C@@]3(C)C(=CC[C@H](OC(C)=O)[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C18H22O4/c1-5-13-14-9-18(4)10(2)15(21-11(3)19)7-6-12(18)8-16(14)22-17(13)20/h6,8,10,15H,5,7,9H2,1-4H3/t10-,15-,18+/m0/s1
InChIKeyIANAYGYGYALUAC-XIWSCHCOSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate with MolForge

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Related Compounds

Dehydromonacolin K
CID 71315317
Atractylenolide I
CID 5321018
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
Anhydro simvastatin
CID 58855087
Chlojaponilactone B
CID 72715021
Malayenolide C
CID 10527796
[(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
CID 16109830
PF1092A
CID 9904563
Jolkinolide E
CID 5318716
PF1092C
CID 10084054
3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 14448072
[(1S,2S,9R,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6,14-dioxatetracyclo[7.5.0.03,7.010,12]tetradeca-3,7-dien-2-yl] acetate
CID 162645986

Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 15896038) is [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is CCC1=C2C[C@@]3(C)C(=CC[C@H](OC(C)=O)[C@@H]3C)C=C2OC1=O.
What is the InChIKey of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is IANAYGYGYALUAC-XIWSCHCOSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-13-14-9-18(4)10(2)15(21-11(3)19)7-6-12(18)8-16(14)22-17(13)20/h6,8,10,15H,5,7,9H2,1-4H3/t10-,15-,18+/m0/s1.
What are the key properties of [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 302.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 15896038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).