[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C30H34O6S — CID 129376545

IUPAC[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C30H34O6S/c31-29(17-23-15-19-1-3-21(23)13-19)35-25-5-9-27(10-6-25)37(33,34)28-11-7-26(8-12-28)36-30(32)18-24-16-20-2-4-22(24)14-20/h5-12,19-24H,1-4,13-18H2/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyLOPBAPBOFGJLQU-BTNSXGMBSA-N
MW522.66 g/mol
LogP5.98
Rot. Bonds8

About [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 129376545) has the molecular formula C30H34O6S and a molecular weight of 522.66 g/mol. Its IUPAC name is [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID129376545
Molecular FormulaC30H34O6S
Molecular Weight522.66 g/mol
Exact Mass522.21
IUPAC Name[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1
InChIInChI=1S/C30H34O6S/c31-29(17-23-15-19-1-3-21(23)13-19)35-25-5-9-27(10-6-25)37(33,34)28-11-7-26(8-12-28)36-30(32)18-24-16-20-2-4-22(24)14-20/h5-12,19-24H,1-4,13-18H2/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyLOPBAPBOFGJLQU-BTNSXGMBSA-N
XLogP5.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 129376545) is [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1.
What is the InChIKey of [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is LOPBAPBOFGJLQU-BTNSXGMBSA-N. The full InChI is InChI=1S/C30H34O6S/c31-29(17-23-15-19-1-3-21(23)13-19)35-25-5-9-27(10-6-25)37(33,34)28-11-7-26(8-12-28)36-30(32)18-24-16-20-2-4-22(24)14-20/h5-12,19-24H,1-4,13-18H2/t19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 522.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyphenyl]sulfonylphenyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 129376545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).