[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate

C22H22O6 — CID 101349126

IUPAC[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)O[C@H](O)CC[C@@H](O)OC(=O)c2ccc(C=C)cc2)cc1
InChIInChI=1S/C22H22O6/c1-3-15-5-9-17(10-6-15)21(25)27-19(23)13-14-20(24)28-22(26)18-11-7-16(4-2)8-12-18/h3-12,19-20,23-24H,1-2,13-14H2/t19-,20-/m0/s1
InChIKeySKWMETGBSJNHFJ-PMACEKPBSA-N
MW382.41 g/mol
LogP3.40
Rot. Bonds9

About [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate

[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate (PubChem CID 101349126) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate
PubChem CID101349126
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)O[C@H](O)CC[C@@H](O)OC(=O)c2ccc(C=C)cc2)cc1
InChIInChI=1S/C22H22O6/c1-3-15-5-9-17(10-6-15)21(25)27-19(23)13-14-20(24)28-22(26)18-11-7-16(4-2)8-12-18/h3-12,19-20,23-24H,1-2,13-14H2/t19-,20-/m0/s1
InChIKeySKWMETGBSJNHFJ-PMACEKPBSA-N
XLogP3.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
1,2,2-trifluoroethyl 4-ethenylbenzoate
CID 69022165
1-ethoxyethyl 4-ethenylbenzoate
CID 23124798
[(4R)-4-(4-ethenylbenzoyl)oxypentyl] 4-ethenylbenzoate
CID 101015957
1,3-bis(benzenesulfonyl)propan-2-yl 4-ethenylbenzoate
CID 171762727
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
1-hydroxybutyl benzoate
CID 23042733
5-bromopentyl 4-ethenylbenzoate
CID 54019940
2,2-dimethylpropanoyl 4-ethenylbenzoate
CID 57136162
4-ethenylbenzoic acid;silver
CID 58108047
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate?
The IUPAC name of [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate (CID 101349126) is [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate.
What is the SMILES notation for [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate?
The canonical SMILES for [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)O[C@H](O)CC[C@@H](O)OC(=O)c2ccc(C=C)cc2)cc1.
What is the InChIKey of [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate?
The InChIKey is SKWMETGBSJNHFJ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-15-5-9-17(10-6-15)21(25)27-19(23)13-14-20(24)28-22(26)18-11-7-16(4-2)8-12-18/h3-12,19-20,23-24H,1-2,13-14H2/t19-,20-/m0/s1.
What are the key properties of [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate?
[(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate has a molecular weight of 382.41 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-(4-ethenylbenzoyl)oxy-1,4-dihydroxybutyl] 4-ethenylbenzoate is sourced from PubChem (CID 101349126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).