[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate

C22H33NO5 — CID 100891947

IUPAC[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@H]3[C@@]12C)C(C)C
InChIInChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)/t15-,16+,17-,18+,22-/m1/s1
InChIKeyHZCZALMQVYCUGC-KHMJWOOKSA-N
MW391.51 g/mol
LogP3.00
Rot. Bonds4

About [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate

[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate (PubChem CID 100891947) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
PubChem CID100891947
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@H]3[C@@]12C)C(C)C
InChIInChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)/t15-,16+,17-,18+,22-/m1/s1
InChIKeyHZCZALMQVYCUGC-KHMJWOOKSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate (CID 100891947) is [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate is CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@H]3[C@@]12C)C(C)C.
What is the InChIKey of [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is HZCZALMQVYCUGC-KHMJWOOKSA-N. The full InChI is InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)/t15-,16+,17-,18+,22-/m1/s1.
What are the key properties of [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 391.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 100891947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).