[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C33H32O6S2 — CID 101035165

IUPAC[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCSc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(SCC)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1
InChIInChI=1S/C33H32O6S2/c1-3-40-27-12-7-22(8-13-27)31(34)38-26-11-16-30(39-32(35)23-9-14-28(15-10-23)41-4-2)25(19-26)20-37-33(36)29-18-21-5-6-24(29)17-21/h5-16,19,21,24,29H,3-4,17-18,20H2,1-2H3
InChIKeyMIVKOYXPAVHUPW-UHFFFAOYSA-N
MW588.75 g/mol
LogP7.60
Rot. Bonds11

About [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101035165) has the molecular formula C33H32O6S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101035165
Molecular FormulaC33H32O6S2
Molecular Weight588.75 g/mol
Exact Mass588.16
IUPAC Name[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCSc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(SCC)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1
InChIInChI=1S/C33H32O6S2/c1-3-40-27-12-7-22(8-13-27)31(34)38-26-11-16-30(39-32(35)23-9-14-28(15-10-23)41-4-2)25(19-26)20-37-33(36)29-18-21-5-6-24(29)17-21/h5-16,19,21,24,29H,3-4,17-18,20H2,1-2H3
InChIKeyMIVKOYXPAVHUPW-UHFFFAOYSA-N
XLogP7.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2,5-bis[(4-ethylsulfonylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101035179
[2,5-bis[[4-[5-(2-ethoxyethoxy)pentoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101038904
[2,5-bis[[4-[4-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]butoxy]benzoyl]oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 100914830
[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
CID 142686433
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556460
[4-(2-bicyclo[2.2.1]hept-5-enyl)phenyl] 4-ethoxybenzoate
CID 152526129
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-[2-[4-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)phenyl]propan-2-yl]phenyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21273715

Frequently Asked Questions

What is the IUPAC name of [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101035165) is [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCSc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(SCC)cc3)c(COC(=O)C3CC4C=CC3C4)c2)cc1.
What is the InChIKey of [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MIVKOYXPAVHUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O6S2/c1-3-40-27-12-7-22(8-13-27)31(34)38-26-11-16-30(39-32(35)23-9-14-28(15-10-23)41-4-2)25(19-26)20-37-33(36)29-18-21-5-6-24(29)17-21/h5-16,19,21,24,29H,3-4,17-18,20H2,1-2H3.
What are the key properties of [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis[(4-ethylsulfanylbenzoyl)oxy]phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101035165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).