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

C20H26O4 — CID 70240708

IUPAC[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
SMILESCC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)CC(C)C)[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C20H26O4/c1-11(2)8-18(21)23-16-7-6-14-9-17-15(12(3)19(22)24-17)10-20(14,5)13(16)4/h6,9,11,13,16H,7-8,10H2,1-5H3/t13-,16-,20+/m0/s1
InChIKeyOIJILRADBLGKJR-ZSOFBXJNSA-N
MW330.42 g/mol
LogP4.08
Rot. Bonds3

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

[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate (PubChem CID 70240708) has the molecular formula C20H26O4 and a molecular weight of 330.42 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] 3-methylbutanoate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
PubChem CID70240708
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate
SMILESCC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)CC(C)C)[C@@H]3C)C=C2OC1=O
InChIInChI=1S/C20H26O4/c1-11(2)8-18(21)23-16-7-6-14-9-17-15(12(3)19(22)24-17)10-20(14,5)13(16)4/h6,9,11,13,16H,7-8,10H2,1-5H3/t13-,16-,20+/m0/s1
InChIKeyOIJILRADBLGKJR-ZSOFBXJNSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.08
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] 3-methylbutanoate?
The IUPAC name of [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate (CID 70240708) is [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate.
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] 3-methylbutanoate?
The canonical SMILES for [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate is CC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)CC(C)C)[C@@H]3C)C=C2OC1=O.
What is the InChIKey of [(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate?
The InChIKey is OIJILRADBLGKJR-ZSOFBXJNSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)8-18(21)23-16-7-6-14-9-17-15(12(3)19(22)24-17)10-20(14,5)13(16)4/h6,9,11,13,16H,7-8,10H2,1-5H3/t13-,16-,20+/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] 3-methylbutanoate?
[(4aR,5R,6S)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] 3-methylbutanoate has a molecular weight of 330.42 g/mol, XLogP of 4.08, 3 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] 3-methylbutanoate is sourced from PubChem (CID 70240708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).