[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

C18H22O4 — CID 15896037

IUPAC[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C(C)=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C18H22O4/c1-9-13-8-18(5)11(3)15(21-12(4)19)7-6-14(18)10(2)16(13)22-17(9)20/h6,11,15H,7-8H2,1-5H3/t11-,15-,18+/m0/s1
InChIKeyRAZRQGVYIGGVHQ-GEWABHDNSA-N
MW302.37 g/mol
LogP3.44
Rot. Bonds1

About [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 15896037) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID15896037
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C(C)=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C18H22O4/c1-9-13-8-18(5)11(3)15(21-12(4)19)7-6-14(18)10(2)16(13)22-17(9)20/h6,11,15H,7-8H2,1-5H3/t11-,15-,18+/m0/s1
InChIKeyRAZRQGVYIGGVHQ-GEWABHDNSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 15896037) is [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is CC(=O)O[C@H]1CC=C2C(C)=C3OC(=O)C(C)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is RAZRQGVYIGGVHQ-GEWABHDNSA-N. The full InChI is InChI=1S/C18H22O4/c1-9-13-8-18(5)11(3)15(21-12(4)19)7-6-14(18)10(2)16(13)22-17(9)20/h6,11,15H,7-8H2,1-5H3/t11-,15-,18+/m0/s1.
What are the key properties of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4aR,5R,6S)-3,4a,5,9-tetramethyl-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, 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,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 15896037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).