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

C25H37NO4S — CID 44586961

IUPAC3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=C(O)C(NCCCS(C)=O)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C25H37NO4S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-31(5)30/h8,14,17,21,26,28H,6-7,9-13,15H2,1-5H3/t17-,21+,24+,25+,31?/m0/s1
InChIKeyKMYYHHICUJDQAZ-HBYKIKMKSA-N
MW447.64 g/mol
LogP4.38
Rot. Bonds7

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

3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione (PubChem CID 44586961) has the molecular formula C25H37NO4S and a molecular weight of 447.64 g/mol. Its IUPAC name is 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione
PubChem CID44586961
Molecular FormulaC25H37NO4S
Molecular Weight447.64 g/mol
Exact Mass447.24
IUPAC Name3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=C(O)C(NCCCS(C)=O)=CC(=O)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C25H37NO4S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-31(5)30/h8,14,17,21,26,28H,6-7,9-13,15H2,1-5H3/t17-,21+,24+,25+,31?/m0/s1
InChIKeyKMYYHHICUJDQAZ-HBYKIKMKSA-N
XLogP4.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione (CID 44586961) is 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione is CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(NCCCS(C)=O)=CC(=O)C3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is KMYYHHICUJDQAZ-HBYKIKMKSA-N. The full InChI is InChI=1S/C25H37NO4S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-31(5)30/h8,14,17,21,26,28H,6-7,9-13,15H2,1-5H3/t17-,21+,24+,25+,31?/m0/s1.
What are the key properties of 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione?
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 447.64 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylsulfinylpropylamino)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 44586961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).