[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate

C47H60O10 — CID 59601917

IUPAC[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate
SMILESO=C(CCc1ccc(OCCCCCCOCC2CO2)cc1)Oc1ccc(OC(=O)CCc2ccc(OCCCCCCOCC3CO3)cc2)c2c1C1CCC2C1
InChIInChI=1S/C47H60O10/c48-44(23-13-34-9-17-38(18-10-34)52-27-7-3-1-5-25-50-30-40-32-54-40)56-42-21-22-43(47-37-16-15-36(29-37)46(42)47)57-45(49)24-14-35-11-19-39(20-12-35)53-28-8-4-2-6-26-51-31-41-33-55-41/h9-12,17-22,36-37,40-41H,1-8,13-16,23-33H2
InChIKeyKLOCKDDQCYCAFO-UHFFFAOYSA-N
MW784.99 g/mol
LogP8.84
Rot. Bonds28

About [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate

[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate (PubChem CID 59601917) has the molecular formula C47H60O10 and a molecular weight of 784.99 g/mol. Its IUPAC name is [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate.

Molecular Properties

Compound Name[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate
PubChem CID59601917
Molecular FormulaC47H60O10
Molecular Weight784.99 g/mol
Exact Mass784.42
IUPAC Name[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate
SMILESO=C(CCc1ccc(OCCCCCCOCC2CO2)cc1)Oc1ccc(OC(=O)CCc2ccc(OCCCCCCOCC3CO3)cc2)c2c1C1CCC2C1
InChIInChI=1S/C47H60O10/c48-44(23-13-34-9-17-38(18-10-34)52-27-7-3-1-5-25-50-30-40-32-54-40)56-42-21-22-43(47-37-16-15-36(29-37)46(42)47)57-45(49)24-14-35-11-19-39(20-12-35)53-28-8-4-2-6-26-51-31-41-33-55-41/h9-12,17-22,36-37,40-41H,1-8,13-16,23-33H2
InChIKeyKLOCKDDQCYCAFO-UHFFFAOYSA-N
XLogP8.84
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[6-[2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 59601904
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
4-[4-(oxiran-2-ylmethoxy)phenyl]butanoic acid
CID 175189091
4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
CID 150255724
[3-(difluoromethyl)-4-[3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoyloxy]phenyl] 3-[3-fluoro-4-(oxiran-2-ylmethoxy)phenyl]propanoate
CID 21036029
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
2-[4-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]butoxymethyl]oxirane
CID 58586900
1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
CID 101226440
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195

Frequently Asked Questions

What is the IUPAC name of [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate?
The IUPAC name of [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate (CID 59601917) is [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate.
What is the SMILES notation for [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate?
The canonical SMILES for [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate is O=C(CCc1ccc(OCCCCCCOCC2CO2)cc1)Oc1ccc(OC(=O)CCc2ccc(OCCCCCCOCC3CO3)cc2)c2c1C1CCC2C1.
What is the InChIKey of [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate?
The InChIKey is KLOCKDDQCYCAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O10/c48-44(23-13-34-9-17-38(18-10-34)52-27-7-3-1-5-25-50-30-40-32-54-40)56-42-21-22-43(47-37-16-15-36(29-37)46(42)47)57-45(49)24-14-35-11-19-39(20-12-35)53-28-8-4-2-6-26-51-31-41-33-55-41/h9-12,17-22,36-37,40-41H,1-8,13-16,23-33H2.
What are the key properties of [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate?
[6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate has a molecular weight of 784.99 g/mol, XLogP of 8.84, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoyloxy]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl]propanoate is sourced from PubChem (CID 59601917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).