[(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate

C22H33NO6 — CID 51683755

IUPAC[(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[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@@]3(O)[C@]12C)C(C)C
InChIInChI=1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16+,17+,21+,22+/m1/s1
InChIKeyDFGYGTWTXGTQIC-WSKWMNRMSA-N
MW407.51 g/mol
LogP2.12
Rot. Bonds4

About [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate

[(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate (PubChem CID 51683755) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name[(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
PubChem CID51683755
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name[(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[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@@]3(O)[C@]12C)C(C)C
InChIInChI=1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16+,17+,21+,22+/m1/s1
InChIKeyDFGYGTWTXGTQIC-WSKWMNRMSA-N
XLogP2.12
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate (CID 51683755) is [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[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@@]3(O)[C@]12C)C(C)C.
What is the InChIKey of [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is DFGYGTWTXGTQIC-WSKWMNRMSA-N. The full InChI is InChI=1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16+,17+,21+,22+/m1/s1.
What are the key properties of [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate?
[(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 407.51 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9S,9aS,9bR)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 51683755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).