(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate

C17H20O3 — CID 90474185

IUPAC(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate
SMILESC=C1C=C2c3c(C)coc3CC(C)C2C(OC(C)=O)C1
InChIInChI=1S/C17H20O3/c1-9-5-13-16(15(6-9)20-12(4)18)10(2)7-14-17(13)11(3)8-19-14/h5,8,10,15-16H,1,6-7H2,2-4H3
InChIKeyXDFMDORPDZXRFS-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.67
Rot. Bonds1

About (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate

(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate (PubChem CID 90474185) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate.

Molecular Properties

Compound Name(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate
PubChem CID90474185
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate
SMILESC=C1C=C2c3c(C)coc3CC(C)C2C(OC(C)=O)C1
InChIInChI=1S/C17H20O3/c1-9-5-13-16(15(6-9)20-12(4)18)10(2)7-14-17(13)11(3)8-19-14/h5,8,10,15-16H,1,6-7H2,2-4H3
InChIKeyXDFMDORPDZXRFS-UHFFFAOYSA-N
XLogP3.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate with MolForge

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Related Compounds

1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran
CID 163104060
[(4S,4aS,5R,6S,8aS)-6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101437897
(8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl) acetate
CID 85296271
[(5R,6R,8R)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
CID 154792773
[(5S,6S,8S,9Z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
CID 163189635
[(1S,8S,9S,10S,11S,13R)-11-acetyloxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate
CID 162979321
(4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 163019282
[(4S,4aS,5R,6S,8aS)-4-acetyloxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163019284
[(4S,4aS,5R,6S,8aS)-4-ethoxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 177426534
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
CID 162954825
(8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) acetate
CID 162843078
[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 15379133

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate?
The IUPAC name of (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate (CID 90474185) is (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate.
What is the SMILES notation for (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate?
The canonical SMILES for (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate is C=C1C=C2c3c(C)coc3CC(C)C2C(OC(C)=O)C1.
What is the InChIKey of (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate?
The InChIKey is XDFMDORPDZXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-9-5-13-16(15(6-9)20-12(4)18)10(2)7-14-17(13)11(3)8-19-14/h5,8,10,15-16H,1,6-7H2,2-4H3.
What are the key properties of (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate?
(1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate has a molecular weight of 272.34 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-8-methylidene-5,5a,6,7-tetrahydro-4H-benzo[e][1]benzofuran-6-yl) acetate is sourced from PubChem (CID 90474185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).