methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate

C24H32O6S — CID 10765893

IUPACmethyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)C(CCC(C)=O)(S(=O)(=O)c3ccccc3)CC[C@H]12
InChIInChI=1S/C24H32O6S/c1-17(25)11-15-24(31(28,29)18-9-6-5-7-10-18)16-12-19-22(2,20(24)26)13-8-14-23(19,3)21(27)30-4/h5-7,9-10,19H,8,11-16H2,1-4H3/t19-,22+,23+,24?/m0/s1
InChIKeyXTAVZVZHIQGERM-ROWLDYROSA-N
MW448.58 g/mol
LogP3.92
Rot. Bonds6

About methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 10765893) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID10765893
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Namemethyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)C(CCC(C)=O)(S(=O)(=O)c3ccccc3)CC[C@H]12
InChIInChI=1S/C24H32O6S/c1-17(25)11-15-24(31(28,29)18-9-6-5-7-10-18)16-12-19-22(2,20(24)26)13-8-14-23(19,3)21(27)30-4/h5-7,9-10,19H,8,11-16H2,1-4H3/t19-,22+,23+,24?/m0/s1
InChIKeyXTAVZVZHIQGERM-ROWLDYROSA-N
XLogP3.92
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
CID 121472069
Methyl 2-(4-fluorophenyl)sulfonyl-2-(3-oxocyclohexyl)propanoate
CID 67266822
(RS,SR)-benzenesulfonyl-fluoro-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 67266827
methyl (2R)-2-(benzenesulfonyl)-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 69651979
methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 14764369
methyl (1R,4aR)-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970444
(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid
CID 146169473
methyl-(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-9-(2-(phenylsulfonyl)allyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
CID 168008450
methyl (1R,4aR,5R,6S,8aR)-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 638897
methyl (1R,4aR,5S,6R,8aR)-1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 15767918
Methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 22298058
Benzenesulfonyl-(3-oxo-cyclohexyl)-acetic acid methyl ester
CID 11088194

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 10765893) is methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C(=O)C(CCC(C)=O)(S(=O)(=O)c3ccccc3)CC[C@H]12.
What is the InChIKey of methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is XTAVZVZHIQGERM-ROWLDYROSA-N. The full InChI is InChI=1S/C24H32O6S/c1-17(25)11-15-24(31(28,29)18-9-6-5-7-10-18)16-12-19-22(2,20(24)26)13-8-14-23(19,3)21(27)30-4/h5-7,9-10,19H,8,11-16H2,1-4H3/t19-,22+,23+,24?/m0/s1.
What are the key properties of methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 448.58 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8aS)-6-(benzenesulfonyl)-1,4a-dimethyl-5-oxo-6-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10765893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).