[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C32H43NO6 — CID 14652841

IUPAC[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](CNC(=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H43NO6/c1-5-32(3,4)31(37)39-27-16-21(19-33-30(36)22-9-7-6-8-10-22)15-23-12-11-20(2)26(29(23)27)14-13-25-17-24(34)18-28(35)38-25/h6-12,15,20-21,24-27,29,34H,5,13-14,16-19H2,1-4H3,(H,33,36)/t20-,21+,24+,25+,26-,27-,29-/m0/s1
InChIKeyYYANCNYKGAUQJV-FLHYEDMUSA-N
MW537.70 g/mol
LogP5.00
Rot. Bonds9

About [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 14652841) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID14652841
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Name[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](CNC(=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H43NO6/c1-5-32(3,4)31(37)39-27-16-21(19-33-30(36)22-9-7-6-8-10-22)15-23-12-11-20(2)26(29(23)27)14-13-25-17-24(34)18-28(35)38-25/h6-12,15,20-21,24-27,29,34H,5,13-14,16-19H2,1-4H3,(H,33,36)/t20-,21+,24+,25+,26-,27-,29-/m0/s1
InChIKeyYYANCNYKGAUQJV-FLHYEDMUSA-N
XLogP5.00
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate 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 [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 14652841) is [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@H](CNC(=O)c2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is YYANCNYKGAUQJV-FLHYEDMUSA-N. The full InChI is InChI=1S/C32H43NO6/c1-5-32(3,4)31(37)39-27-16-21(19-33-30(36)22-9-7-6-8-10-22)15-23-12-11-20(2)26(29(23)27)14-13-25-17-24(34)18-28(35)38-25/h6-12,15,20-21,24-27,29,34H,5,13-14,16-19H2,1-4H3,(H,33,36)/t20-,21+,24+,25+,26-,27-,29-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 537.70 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-(benzamidomethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 14652841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).