methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate

C19H22O6S — CID 14764369

IUPACmethyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1C(S(=O)(=O)c1ccccc1)C(=O)C[C@H]2C
InChIInChI=1S/C19H22O6S/c1-12-11-15(20)17(26(23,24)13-7-4-3-5-8-13)14-9-6-10-16(21)19(12,14)18(22)25-2/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3/t12-,14+,17?,19+/m1/s1
InChIKeyHQFMVRABXJPQKH-JPZBGEEZSA-N
MW378.45 g/mol
LogP1.97
Rot. Bonds3

About methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate

methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate (PubChem CID 14764369) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
PubChem CID14764369
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Namemethyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CCC[C@H]1C(S(=O)(=O)c1ccccc1)C(=O)C[C@H]2C
InChIInChI=1S/C19H22O6S/c1-12-11-15(20)17(26(23,24)13-7-4-3-5-8-13)14-9-6-10-16(21)19(12,14)18(22)25-2/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3/t12-,14+,17?,19+/m1/s1
InChIKeyHQFMVRABXJPQKH-JPZBGEEZSA-N
XLogP1.97
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
CID 11323866
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
trans-(2R,3S)-2-(benzenesulfonyl)-3-ethylcyclopentan-1-one
CID 11128783
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
CID 25180218
2-(benzenesulfonyl)-3-phenylcyclopentan-1-one
CID 73191675
(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
CID 167093009
methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
CID 10880491
methyl (4aS,7R,8aR)-7-methyl-4-oxo-7-phenyl-2,3,8,8a-tetrahydro-1H-naphthalene-4a-carboxylate
CID 101473342

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate (CID 14764369) is methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12C(=O)CCC[C@H]1C(S(=O)(=O)c1ccccc1)C(=O)C[C@H]2C.
What is the InChIKey of methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is HQFMVRABXJPQKH-JPZBGEEZSA-N. The full InChI is InChI=1S/C19H22O6S/c1-12-11-15(20)17(26(23,24)13-7-4-3-5-8-13)14-9-6-10-16(21)19(12,14)18(22)25-2/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3/t12-,14+,17?,19+/m1/s1.
What are the key properties of methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,8aR)-8-(benzenesulfonyl)-5-methyl-4,7-dioxo-2,3,5,6,8,8a-hexahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 14764369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).