[(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-methylbutanoate

C31H41NO6 — CID 14652851

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-methylbutanoate
SMILESCCC(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/C31H41NO6/c1-4-19(2)31(36)38-27-15-21(18-32-30(35)22-8-6-5-7-9-22)14-23-11-10-20(3)26(29(23)27)13-12-25-16-24(33)17-28(34)37-25/h5-11,14,19-21,24-27,29,33H,4,12-13,15-18H2,1-3H3,(H,32,35)/t19?,20-,21+,24+,25+,26-,27-,29-/m0/s1
InChIKeyCTVTYMANFSONGX-DCFGXOAESA-N
MW523.67 g/mol
LogP4.61
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-methylbutanoate

[(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-methylbutanoate (PubChem CID 14652851) has the molecular formula C31H41NO6 and a molecular weight of 523.67 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-methylbutanoate.

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-methylbutanoate
PubChem CID14652851
Molecular FormulaC31H41NO6
Molecular Weight523.67 g/mol
Exact Mass523.29
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-methylbutanoate
SMILESCCC(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/C31H41NO6/c1-4-19(2)31(36)38-27-15-21(18-32-30(35)22-8-6-5-7-9-22)14-23-11-10-20(3)26(29(23)27)13-12-25-16-24(33)17-28(34)37-25/h5-11,14,19-21,24-27,29,33H,4,12-13,15-18H2,1-3H3,(H,32,35)/t19?,20-,21+,24+,25+,26-,27-,29-/m0/s1
InChIKeyCTVTYMANFSONGX-DCFGXOAESA-N
XLogP4.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.61
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-methylbutanoate with MolForge

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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-methylbutanoate?
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-methylbutanoate (CID 14652851) 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-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is CCC(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-methylbutanoate?
The InChIKey is CTVTYMANFSONGX-DCFGXOAESA-N. The full InChI is InChI=1S/C31H41NO6/c1-4-19(2)31(36)38-27-15-21(18-32-30(35)22-8-6-5-7-9-22)14-23-11-10-20(3)26(29(23)27)13-12-25-16-24(33)17-28(34)37-25/h5-11,14,19-21,24-27,29,33H,4,12-13,15-18H2,1-3H3,(H,32,35)/t19?,20-,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-methylbutanoate?
[(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-methylbutanoate has a molecular weight of 523.67 g/mol, XLogP of 4.61, 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-methylbutanoate is sourced from PubChem (CID 14652851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).