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

C31H43NO5 — CID 18634496

IUPAC[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@H](CNCc2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C31H43NO5/c1-4-20(2)31(35)37-28-15-23(19-32-18-22-8-6-5-7-9-22)14-24-11-10-21(3)27(30(24)28)13-12-26-16-25(33)17-29(34)36-26/h5-11,14,20-21,23,25-28,30,32-33H,4,12-13,15-19H2,1-3H3/t20?,21-,23+,25+,26+,27-,28-,30-/m0/s1
InChIKeyDFAQYYPDNBMHOT-RZERVETNSA-N
MW509.69 g/mol
LogP4.97
Rot. Bonds10

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

[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 18634496) has the molecular formula C31H43NO5 and a molecular weight of 509.69 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID18634496
Molecular FormulaC31H43NO5
Molecular Weight509.69 g/mol
Exact Mass509.31
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@H](CNCc2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C31H43NO5/c1-4-20(2)31(35)37-28-15-23(19-32-18-22-8-6-5-7-9-22)14-24-11-10-21(3)27(30(24)28)13-12-26-16-25(33)17-29(34)36-26/h5-11,14,20-21,23,25-28,30,32-33H,4,12-13,15-19H2,1-3H3/t20?,21-,23+,25+,26+,27-,28-,30-/m0/s1
InChIKeyDFAQYYPDNBMHOT-RZERVETNSA-N
XLogP4.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 18634496) is [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1C[C@H](CNCc2ccccc2)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-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is DFAQYYPDNBMHOT-RZERVETNSA-N. The full InChI is InChI=1S/C31H43NO5/c1-4-20(2)31(35)37-28-15-23(19-32-18-22-8-6-5-7-9-22)14-24-11-10-21(3)27(30(24)28)13-12-26-16-25(33)17-29(34)36-26/h5-11,14,20-21,23,25-28,30,32-33H,4,12-13,15-19H2,1-3H3/t20?,21-,23+,25+,26+,27-,28-,30-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 509.69 g/mol, XLogP of 4.97, 10 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-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 18634496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).