3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

C26H39NO3 — CID 45380086

IUPAC3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)CCNC1=CC(=O)C(=O)C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)=C1O
InChIInChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,29H,7-9,11-13,15H2,1-6H3/t17-,20+,26+/m0/s1
InChIKeyARCBBPSWKXBVGD-ADLZZSLISA-N
MW413.60 g/mol
LogP5.66
Rot. Bonds6

About 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 45380086) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID45380086
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)CCNC1=CC(=O)C(=O)C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)=C1O
InChIInChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,29H,7-9,11-13,15H2,1-6H3/t17-,20+,26+/m0/s1
InChIKeyARCBBPSWKXBVGD-ADLZZSLISA-N
XLogP5.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione (CID 45380086) is 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione is CC(C)CCNC1=CC(=O)C(=O)C(C[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2C)=C1O.
What is the InChIKey of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is ARCBBPSWKXBVGD-ADLZZSLISA-N. The full InChI is InChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,29H,7-9,11-13,15H2,1-6H3/t17-,20+,26+/m0/s1.
What are the key properties of 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione?
3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 413.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 45380086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).