ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate

C22H28O5S — CID 95565131

IUPACethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate
SMILESCCOC(=O)C1=C2CC(C)(C)[C@H](CCCS(=O)(=O)c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C22H28O5S/c1-4-27-21(24)20-17-14-22(2,3)18(16(17)13-19(20)23)11-8-12-28(25,26)15-9-6-5-7-10-15/h5-7,9-10,16,18H,4,8,11-14H2,1-3H3/t16-,18+/m0/s1
InChIKeyXJPDANUWRTVSJC-FUHWJXTLSA-N
MW404.53 g/mol
LogP3.74
Rot. Bonds7

About ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate

ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate (PubChem CID 95565131) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate
PubChem CID95565131
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Nameethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate
SMILESCCOC(=O)C1=C2CC(C)(C)[C@H](CCCS(=O)(=O)c3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C22H28O5S/c1-4-27-21(24)20-17-14-22(2,3)18(16(17)13-19(20)23)11-8-12-28(25,26)15-9-6-5-7-10-15/h5-7,9-10,16,18H,4,8,11-14H2,1-3H3/t16-,18+/m0/s1
InChIKeyXJPDANUWRTVSJC-FUHWJXTLSA-N
XLogP3.74
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentane-1,1-dicarboxylate
CID 163297761
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012367
Dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 135016675
Diethyl 3-[(4-acetylphenyl)methyl]-4-(methylsulfonylmethyl)cyclopentane-1,1-dicarboxylate
CID 164668402
dimethyl 4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 496738
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10253442
Ethyl 2-(benzenesulfonylmethyl)-1-methylcyclopentane-1-carboxylate
CID 15833181
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303
ethyl 2-[(E)-1-(benzenesulfinyl)oct-2-enyl]-5-oxocyclopentane-1-carboxylate
CID 20396599
dimethyl (3aR,4R)-6-(benzenesulfonyl)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 10004532

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate?
The IUPAC name of ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate (CID 95565131) is ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate is CCOC(=O)C1=C2CC(C)(C)[C@H](CCCS(=O)(=O)c3ccccc3)[C@H]2CC1=O.
What is the InChIKey of ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate?
The InChIKey is XJPDANUWRTVSJC-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H28O5S/c1-4-27-21(24)20-17-14-22(2,3)18(16(17)13-19(20)23)11-8-12-28(25,26)15-9-6-5-7-10-15/h5-7,9-10,16,18H,4,8,11-14H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate?
ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R)-4-[3-(benzenesulfonyl)propyl]-5,5-dimethyl-2-oxo-3,3a,4,6-tetrahydropentalene-1-carboxylate is sourced from PubChem (CID 95565131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).