[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate

C20H22O5S — CID 51728783

IUPAC[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESC[C@@H]1CC=CC[C@@H]1COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C20H22O5S/c1-15-7-5-6-8-16(15)13-24-20(21)19-12-11-17(25-19)14-26(22,23)18-9-3-2-4-10-18/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m1/s1
InChIKeyLIOACNNRSKTPMZ-HZPDHXFCSA-N
MW374.46 g/mol
LogP4.01
Rot. Bonds6

About [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate

[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 51728783) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID51728783
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESC[C@@H]1CC=CC[C@@H]1COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C20H22O5S/c1-15-7-5-6-8-16(15)13-24-20(21)19-12-11-17(25-19)14-26(22,23)18-9-3-2-4-10-18/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m1/s1
InChIKeyLIOACNNRSKTPMZ-HZPDHXFCSA-N
XLogP4.01
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-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

[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55474921
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55539936
5-(benzenesulfonylmethyl)-N-methyl-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 32906703
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 31402857
5-(benzenesulfonylmethyl)-N-[[(2S)-2-methylcyclohexylidene]amino]furan-2-carboxamide
CID 9350231
5-(benzenesulfonylmethyl)-N-(2-methylphenyl)furan-2-carboxamide
CID 27167042
5-(benzenesulfonylmethyl)-N-(1,1-diphenylethyl)furan-2-carboxamide
CID 56522776
2-[(6-methylcyclohex-3-en-1-yl)methoxy]-1-phenylpropan-1-one
CID 62029303
[5-(benzenesulfonylmethyl)furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3242171
3-[[5-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 75429137
[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 102554617

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate (CID 51728783) is [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate is C[C@@H]1CC=CC[C@@H]1COC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is LIOACNNRSKTPMZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22O5S/c1-15-7-5-6-8-16(15)13-24-20(21)19-12-11-17(25-19)14-26(22,23)18-9-3-2-4-10-18/h2-6,9-12,15-16H,7-8,13-14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate?
[(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-methylcyclohex-3-en-1-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 51728783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).