2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate

C21H28O4S — CID 10690952

IUPAC2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@]23C=CC(=O)C[C@]2(C)CCC[C@@H]3C)cc1
InChIInChI=1S/C21H28O4S/c1-16-6-8-19(9-7-16)26(23,24)25-14-13-21-12-10-18(22)15-20(21,3)11-4-5-17(21)2/h6-10,12,17H,4-5,11,13-15H2,1-3H3/t17-,20-,21-/m0/s1
InChIKeyBGMPQYCYLPQHLW-YYWHXJBOSA-N
MW376.52 g/mol
LogP4.43
Rot. Bonds5

About 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate

2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 10690952) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate
PubChem CID10690952
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@]23C=CC(=O)C[C@]2(C)CCC[C@@H]3C)cc1
InChIInChI=1S/C21H28O4S/c1-16-6-8-19(9-7-16)26(23,24)25-14-13-21-12-10-18(22)15-20(21,3)11-4-5-17(21)2/h6-10,12,17H,4-5,11,13-15H2,1-3H3/t17-,20-,21-/m0/s1
InChIKeyBGMPQYCYLPQHLW-YYWHXJBOSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate (CID 10690952) is 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@]23C=CC(=O)C[C@]2(C)CCC[C@@H]3C)cc1.
What is the InChIKey of 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is BGMPQYCYLPQHLW-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H28O4S/c1-16-6-8-19(9-7-16)26(23,24)25-14-13-21-12-10-18(22)15-20(21,3)11-4-5-17(21)2/h6-10,12,17H,4-5,11,13-15H2,1-3H3/t17-,20-,21-/m0/s1.
What are the key properties of 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate?
2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 376.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aS,8aS)-4,8a-dimethyl-7-oxo-2,3,4,8-tetrahydro-1H-naphthalen-4a-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10690952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).