[(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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

C25H39NO5 — CID 18634485

IUPAC[(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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](CN)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C25H39NO5/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,27H,5,8-9,11-14,26H2,1-4H3/t15-,16+,18+,19+,20-,21-,23-/m0/s1
InChIKeySZDUSBKRBTUABN-RFTXNYTQSA-N
MW433.59 g/mol
LogP3.52
Rot. Bonds7

About [(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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-(aminomethyl)-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 18634485) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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-(aminomethyl)-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 CID18634485
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name[(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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](CN)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C25H39NO5/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,27H,5,8-9,11-14,26H2,1-4H3/t15-,16+,18+,19+,20-,21-,23-/m0/s1
InChIKeySZDUSBKRBTUABN-RFTXNYTQSA-N
XLogP3.52
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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-(aminomethyl)-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 18634485) is [(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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](CN)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-(aminomethyl)-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 SZDUSBKRBTUABN-RFTXNYTQSA-N. The full InChI is InChI=1S/C25H39NO5/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,27H,5,8-9,11-14,26H2,1-4H3/t15-,16+,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-(aminomethyl)-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-(aminomethyl)-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 433.59 g/mol, XLogP of 3.52, 7 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-(aminomethyl)-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 18634485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).