[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate

C20H26O4 — CID 14287053

IUPAC[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
SMILESCc1coc2c1[C@@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O
InChIInChI=1S/C20H26O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h8,10-11,13,19H,6-7,9H2,1-5H3/t13-,19+,20+/m0/s1
InChIKeyFWENKENVKHNNFP-CJMONDIMSA-N
MW330.42 g/mol
LogP4.78
Rot. Bonds3

About [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate

[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate (PubChem CID 14287053) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
PubChem CID14287053
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
SMILESCc1coc2c1[C@@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O
InChIInChI=1S/C20H26O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h8,10-11,13,19H,6-7,9H2,1-5H3/t13-,19+,20+/m0/s1
InChIKeyFWENKENVKHNNFP-CJMONDIMSA-N
XLogP4.78
TPSA56.51 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 ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate?
The IUPAC name of [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate (CID 14287053) is [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate?
The canonical SMILES for [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate is Cc1coc2c1[C@@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O.
What is the InChIKey of [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate?
The InChIKey is FWENKENVKHNNFP-CJMONDIMSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)9-15(21)24-19-16-12(3)10-23-18(16)17(22)14-8-6-7-13(4)20(14,19)5/h8,10-11,13,19H,6-7,9H2,1-5H3/t13-,19+,20+/m0/s1.
What are the key properties of [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate?
[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate has a molecular weight of 330.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate is sourced from PubChem (CID 14287053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).