(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate

C17H20O4 — CID 85291644

IUPAC(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate
SMILESCC(=O)OCC1=CC=CC2(C)CC3OC(=O)C(C)=C3CC12
InChIInChI=1S/C17H20O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,14-15H,7-9H2,1-3H3
InChIKeyBNDINTDCMRWSFR-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.70
Rot. Bonds2

About (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate

(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate (PubChem CID 85291644) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate.

Molecular Properties

Compound Name(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate
PubChem CID85291644
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate
SMILESCC(=O)OCC1=CC=CC2(C)CC3OC(=O)C(C)=C3CC12
InChIInChI=1S/C17H20O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,14-15H,7-9H2,1-3H3
InChIKeyBNDINTDCMRWSFR-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aR,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-2-oxo-4a,9-dihydro-4H-benzo[f][1]benzofuran-5-yl]methyl acetate
CID 163099903
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
CID 71573616
[(3aS,5R,5aR,8aR)-1,5,8-trimethyl-2-oxo-3a,4,5a,6,8a,9-hexahydroazuleno[6,7-b]furan-5-yl] acetate
CID 10827360
7-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 5316022
(1R,7S,9S,10R,12S,13R)-13-hydroxy-13-(hydroxymethyl)-4,9-dimethyl-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 50993900
[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163040427
(9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl) acetate
CID 163040426
5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 85256299
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
(3aS,5R,5aR,8aR)-5-hydroxy-1,5,8-trimethyl-3a,4,5a,6,8a,9-hexahydroazuleno[6,5-b]furan-2-one
CID 10753082

Frequently Asked Questions

What is the IUPAC name of (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
The IUPAC name of (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate (CID 85291644) is (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate.
What is the SMILES notation for (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
The canonical SMILES for (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate is CC(=O)OCC1=CC=CC2(C)CC3OC(=O)C(C)=C3CC12.
What is the InChIKey of (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
The InChIKey is BNDINTDCMRWSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,14-15H,7-9H2,1-3H3.
What are the key properties of (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate?
(3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate has a molecular weight of 288.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8a-dimethyl-2-oxo-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-5-yl)methyl acetate is sourced from PubChem (CID 85291644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).