2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid

C23H33NO6S — CID 162959845

IUPAC2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid
SMILESCC1=CCC[C@H]2[C@@H](C)C[C@@](C)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)C[C@]12C
InChIInChI=1S/C23H33NO6S/c1-14-11-22(3,13-23(4)15(2)6-5-7-17(14)23)12-16-20(26)18(10-19(25)21(16)27)24-8-9-31(28,29)30/h6,10,14,17,24,26H,5,7-9,11-13H2,1-4H3,(H,28,29,30)/t14-,17-,22-,23+/m0/s1
InChIKeyIPSXJHPWMDESTD-HWZVDDMOSA-N
MW451.59 g/mol
LogP3.50
Rot. Bonds6

About 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid

2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid (PubChem CID 162959845) has the molecular formula C23H33NO6S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid
PubChem CID162959845
Molecular FormulaC23H33NO6S
Molecular Weight451.59 g/mol
Exact Mass451.20
IUPAC Name2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid
SMILESCC1=CCC[C@H]2[C@@H](C)C[C@@](C)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)C[C@]12C
InChIInChI=1S/C23H33NO6S/c1-14-11-22(3,13-23(4)15(2)6-5-7-17(14)23)12-16-20(26)18(10-19(25)21(16)27)24-8-9-31(28,29)30/h6,10,14,17,24,26H,5,7-9,11-13H2,1-4H3,(H,28,29,30)/t14-,17-,22-,23+/m0/s1
InChIKeyIPSXJHPWMDESTD-HWZVDDMOSA-N
XLogP3.50
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid with MolForge

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Related Compounds

3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(pentylamino)cyclohexa-3,5-diene-1,2-dione
CID 163114910
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 45380087
3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 75113934
(2S,3S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]-3-hydroxybutanoic acid
CID 162881201
(2S)-2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-sulfopropanoic acid
CID 177396289
2-[[5-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-methylamino]ethanesulfonic acid
CID 163109679
2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
CID 14658771
(2R)-2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
CID 177390637
2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74052033
3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid
CID 175353152
2-[[(1R,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 6917928
3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 10319575

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid (CID 162959845) is 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid is CC1=CCC[C@H]2[C@@H](C)C[C@@](C)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)C[C@]12C.
What is the InChIKey of 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
The InChIKey is IPSXJHPWMDESTD-HWZVDDMOSA-N. The full InChI is InChI=1S/C23H33NO6S/c1-14-11-22(3,13-23(4)15(2)6-5-7-17(14)23)12-16-20(26)18(10-19(25)21(16)27)24-8-9-31(28,29)30/h6,10,14,17,24,26H,5,7-9,11-13H2,1-4H3,(H,28,29,30)/t14-,17-,22-,23+/m0/s1.
What are the key properties of 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid has a molecular weight of 451.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(2R,4S,4aS,8aS)-2,4,8,8a-tetramethyl-1,3,4,4a,5,6-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 162959845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).