2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid

C23H33NO6S — CID 10321583

IUPAC2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-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)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)CC[C@]12C
InChIInChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1
InChIKeyJUZCKAMLAZUOHD-CIVZFWGOSA-N
MW451.59 g/mol
LogP3.50
Rot. Bonds6

About 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid

2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid (PubChem CID 10321583) has the molecular formula C23H33NO6S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid
PubChem CID10321583
Molecular FormulaC23H33NO6S
Molecular Weight451.59 g/mol
Exact Mass451.20
IUPAC Name2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-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)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)CC[C@]12C
InChIInChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1
InChIKeyJUZCKAMLAZUOHD-CIVZFWGOSA-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-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid (CID 10321583) is 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-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-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-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)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)CC[C@]12C.
What is the InChIKey of 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
The InChIKey is JUZCKAMLAZUOHD-CIVZFWGOSA-N. The full InChI is InChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1.
What are the key properties of 2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid?
2-[[5-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-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-[[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 10321583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).