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

C18H22O4 — CID 15896040

IUPAC[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(C)=C3[C@H](C)[C@]2(C)[C@H]1C
InChIInChI=1S/C18H22O4/c1-9-16-11(3)18(5)10(2)14(21-12(4)19)7-6-13(18)8-15(16)22-17(9)20/h6,8,10-11,14H,7H2,1-5H3/t10-,11-,14-,18-/m0/s1
InChIKeyFWWDGTHEWHBBMM-KSSIRIBKSA-N
MW302.37 g/mol
LogP3.30
Rot. Bonds1

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

[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 15896040) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID15896040
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCC(=O)O[C@H]1CC=C2C=C3OC(=O)C(C)=C3[C@H](C)[C@]2(C)[C@H]1C
InChIInChI=1S/C18H22O4/c1-9-16-11(3)18(5)10(2)14(21-12(4)19)7-6-13(18)8-15(16)22-17(9)20/h6,8,10-11,14H,7H2,1-5H3/t10-,11-,14-,18-/m0/s1
InChIKeyFWWDGTHEWHBBMM-KSSIRIBKSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 15896040) is [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-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)=C3[C@H](C)[C@]2(C)[C@H]1C.
What is the InChIKey of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is FWWDGTHEWHBBMM-KSSIRIBKSA-N. The full InChI is InChI=1S/C18H22O4/c1-9-16-11(3)18(5)10(2)14(21-12(4)19)7-6-13(18)8-15(16)22-17(9)20/h6,8,10-11,14H,7H2,1-5H3/t10-,11-,14-,18-/m0/s1.
What are the key properties of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4R,4aR,5R,6S)-3,4,4a,5-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 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 15896040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).