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

C24H35NO5S — CID 163109679

IUPAC2-[[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
SMILESCC1=CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=C(N(C)CCS(=O)(=O)O)C3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C24H35NO5S/c1-16-7-6-8-21-23(16,3)10-9-17(2)24(21,4)15-18-13-19(26)14-20(22(18)27)25(5)11-12-31(28,29)30/h7,13-14,17,21H,6,8-12,15H2,1-5H3,(H,28,29,30)/t17-,21+,23+,24+/m1/s1
InChIKeyIIBMCVXJGCEMEG-WEKBHZFBSA-N
MW449.61 g/mol
LogP3.96
Rot. Bonds6

About 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

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 (PubChem CID 163109679) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID163109679
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name2-[[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
SMILESCC1=CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=C(N(C)CCS(=O)(=O)O)C3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C24H35NO5S/c1-16-7-6-8-21-23(16,3)10-9-17(2)24(21,4)15-18-13-19(26)14-20(22(18)27)25(5)11-12-31(28,29)30/h7,13-14,17,21H,6,8-12,15H2,1-5H3,(H,28,29,30)/t17-,21+,23+,24+/m1/s1
InChIKeyIIBMCVXJGCEMEG-WEKBHZFBSA-N
XLogP3.96
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCC[C@@H]2[C@@](C)(CC3=CC(=O)C=C(N(C)CCS(=O)(=O)O)C3=O)[C@H](C)CC[C@@]12C.
What is the InChIKey of 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?
The InChIKey is IIBMCVXJGCEMEG-WEKBHZFBSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-16-7-6-8-21-23(16,3)10-9-17(2)24(21,4)15-18-13-19(26)14-20(22(18)27)25(5)11-12-31(28,29)30/h7,13-14,17,21H,6,8-12,15H2,1-5H3,(H,28,29,30)/t17-,21+,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.61 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163109679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).