methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate

C19H22O5S — CID 101473346

IUPACmethyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC[C@@H]1CC(C)=C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O5S/c1-13-11-14-7-6-10-16(20)19(14,18(21)24-2)17(12-13)25(22,23)15-8-4-3-5-9-15/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t14-,17+,19-/m1/s1
InChIKeyJKWJXCJBAMTCKY-DKSSEZFCSA-N
MW362.45 g/mol
LogP2.71
Rot. Bonds3

About methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate

methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate (PubChem CID 101473346) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
PubChem CID101473346
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namemethyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC[C@@H]1CC(C)=C[C@@H]2S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O5S/c1-13-11-14-7-6-10-16(20)19(14,18(21)24-2)17(12-13)25(22,23)15-8-4-3-5-9-15/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t14-,17+,19-/m1/s1
InChIKeyJKWJXCJBAMTCKY-DKSSEZFCSA-N
XLogP2.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate (CID 101473346) is methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12C(=O)CCC[C@@H]1CC(C)=C[C@@H]2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
The InChIKey is JKWJXCJBAMTCKY-DKSSEZFCSA-N. The full InChI is InChI=1S/C19H22O5S/c1-13-11-14-7-6-10-16(20)19(14,18(21)24-2)17(12-13)25(22,23)15-8-4-3-5-9-15/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3/t14-,17+,19-/m1/s1.
What are the key properties of methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate?
methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,8aR)-5-(benzenesulfonyl)-7-methyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 101473346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).