trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate

C23H26O7S2 — CID 71662921

IUPACtrans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)[C@@H](CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26O7S2/c1-2-30-23(25)17-13-14-21(24)18(15-17)16-22(31(26,27)19-9-5-3-6-10-19)32(28,29)20-11-7-4-8-12-20/h3-12,17-18,22H,2,13-16H2,1H3/t17-,18-/m1/s1
InChIKeyWKMUUHQSNFEYLA-QZTJIDSGSA-N
MW478.59 g/mol
LogP3.20
Rot. Bonds8

About trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate

trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate (PubChem CID 71662921) has the molecular formula C23H26O7S2 and a molecular weight of 478.59 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate
PubChem CID71662921
Molecular FormulaC23H26O7S2
Molecular Weight478.59 g/mol
Exact Mass478.11
IUPAC Nametrans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)[C@@H](CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H26O7S2/c1-2-30-23(25)17-13-14-21(24)18(15-17)16-22(31(26,27)19-9-5-3-6-10-19)32(28,29)20-11-7-4-8-12-20/h3-12,17-18,22H,2,13-16H2,1H3/t17-,18-/m1/s1
InChIKeyWKMUUHQSNFEYLA-QZTJIDSGSA-N
XLogP3.20
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
CID 87681763
ethyl 1-(benzenesulfonyl)-5-oxoazocane-4-carboxylate
CID 11267780
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate (CID 71662921) is trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC(=O)[C@@H](CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate?
The InChIKey is WKMUUHQSNFEYLA-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H26O7S2/c1-2-30-23(25)17-13-14-21(24)18(15-17)16-22(31(26,27)19-9-5-3-6-10-19)32(28,29)20-11-7-4-8-12-20/h3-12,17-18,22H,2,13-16H2,1H3/t17-,18-/m1/s1.
What are the key properties of trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate?
trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 71662921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).