[(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate

C22H23NO7S — CID 90836427

IUPAC[(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC([C@H]([N+](=O)[O-])S(=O)(=O)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C22H23NO7S/c1-16(24)30-21-13-12-19(20(21)15-29-14-17-8-4-2-5-9-17)22(23(25)26)31(27,28)18-10-6-3-7-11-18/h2-13,19-22H,14-15H2,1H3/t19?,20-,21-,22-/m1/s1
InChIKeyUBSDAACLPUWMDT-QPVBMBBTSA-N
MW445.49 g/mol
LogP3.01
Rot. Bonds9

About [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate

[(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate (PubChem CID 90836427) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
PubChem CID90836427
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name[(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC([C@H]([N+](=O)[O-])S(=O)(=O)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C22H23NO7S/c1-16(24)30-21-13-12-19(20(21)15-29-14-17-8-4-2-5-9-17)22(23(25)26)31(27,28)18-10-6-3-7-11-18/h2-13,19-22H,14-15H2,1H3/t19?,20-,21-,22-/m1/s1
InChIKeyUBSDAACLPUWMDT-QPVBMBBTSA-N
XLogP3.01
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol
CID 159442715
[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
CID 11492648
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
acetic acid;phenylmethoxymethylbenzene
CID 175214238
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate
CID 102125512
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene
CID 102409241
1-O-benzyl 2-O-nitro oxalate
CID 174376297

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate (CID 90836427) is [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC([C@H]([N+](=O)[O-])S(=O)(=O)c2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate?
The InChIKey is UBSDAACLPUWMDT-QPVBMBBTSA-N. The full InChI is InChI=1S/C22H23NO7S/c1-16(24)30-21-13-12-19(20(21)15-29-14-17-8-4-2-5-9-17)22(23(25)26)31(27,28)18-10-6-3-7-11-18/h2-13,19-22H,14-15H2,1H3/t19?,20-,21-,22-/m1/s1.
What are the key properties of [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate?
[(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate has a molecular weight of 445.49 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-4-[(R)-benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 90836427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).