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

C17H20O4 — CID 10517454

IUPAC[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C17H20O4/c1-9-13-8-17(4)10(2)14(20-11(3)18)6-5-12(17)7-15(13)21-16(9)19/h5,7,10,14H,6,8H2,1-4H3/t10-,14-,17+/m0/s1
InChIKeyCPBGIOVSFPPFTD-RMLVOYDJSA-N
MW288.34 g/mol
LogP3.05
Rot. Bonds1

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

[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 10517454) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID10517454
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C17H20O4/c1-9-13-8-17(4)10(2)14(20-11(3)18)6-5-12(17)7-15(13)21-16(9)19/h5,7,10,14H,6,8H2,1-4H3/t10-,14-,17+/m0/s1
InChIKeyCPBGIOVSFPPFTD-RMLVOYDJSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 10517454) is [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1CC=C2C=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is CPBGIOVSFPPFTD-RMLVOYDJSA-N. The full InChI is InChI=1S/C17H20O4/c1-9-13-8-17(4)10(2)14(20-11(3)18)6-5-12(17)7-15(13)21-16(9)19/h5,7,10,14H,6,8H2,1-4H3/t10-,14-,17+/m0/s1.
What are the key properties of [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 10517454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).