[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate

C32H30O7S — CID 155566520

IUPAC[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@]2(C)C(=O)[C@]1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C32H30O7S/c1-20(33)38-29(39-21(2)34)27-28(40(36,37)24-18-12-7-13-19-24)32(4)26(23-16-10-6-11-17-23)25(31(27,3)30(32)35)22-14-8-5-9-15-22/h5-19,27-29H,1-4H3/t27-,28-,31+,32+/m0/s1
InChIKeyRFLYSUNWQVZFLA-DSOCELCXSA-N
MW558.65 g/mol
LogP5.12
Rot. Bonds7

About [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate

[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate (PubChem CID 155566520) has the molecular formula C32H30O7S and a molecular weight of 558.65 g/mol. Its IUPAC name is [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate
PubChem CID155566520
Molecular FormulaC32H30O7S
Molecular Weight558.65 g/mol
Exact Mass558.17
IUPAC Name[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@]2(C)C(=O)[C@]1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C32H30O7S/c1-20(33)38-29(39-21(2)34)27-28(40(36,37)24-18-12-7-13-19-24)32(4)26(23-16-10-6-11-17-23)25(31(27,3)30(32)35)22-14-8-5-9-15-22/h5-19,27-29H,1-4H3/t27-,28-,31+,32+/m0/s1
InChIKeyRFLYSUNWQVZFLA-DSOCELCXSA-N
XLogP5.12
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate?
The IUPAC name of [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate (CID 155566520) is [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate.
What is the SMILES notation for [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate?
The canonical SMILES for [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate is CC(=O)OC(OC(C)=O)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@]2(C)C(=O)[C@]1(C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate?
The InChIKey is RFLYSUNWQVZFLA-DSOCELCXSA-N. The full InChI is InChI=1S/C32H30O7S/c1-20(33)38-29(39-21(2)34)27-28(40(36,37)24-18-12-7-13-19-24)32(4)26(23-16-10-6-11-17-23)25(31(27,3)30(32)35)22-14-8-5-9-15-22/h5-19,27-29H,1-4H3/t27-,28-,31+,32+/m0/s1.
What are the key properties of [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate?
[acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate has a molecular weight of 558.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[(1S,2R,3S,4S)-3-(benzenesulfonyl)-1,4-dimethyl-7-oxo-5,6-diphenyl-2-bicyclo[2.2.1]hept-5-enyl]methyl] acetate is sourced from PubChem (CID 155566520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).