[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

C33H44O8 — CID 58220436

IUPAC[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
SMILESO=C(Oc1ccc(OCCCCCCOCC2CO2)cc1)c1ccc(OCCCCOCC2CCC3OC3C2)cc1
InChIInChI=1S/C33H44O8/c34-33(40-29-14-12-28(13-15-29)37-19-4-2-1-3-17-36-23-30-24-39-30)26-8-10-27(11-9-26)38-20-6-5-18-35-22-25-7-16-31-32(21-25)41-31/h8-15,25,30-32H,1-7,16-24H2
InChIKeyISDRLFAGYIGNCH-UHFFFAOYSA-N
MW568.71 g/mol
LogP6.00
Rot. Bonds20

About [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate

[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (PubChem CID 58220436) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
PubChem CID58220436
Molecular FormulaC33H44O8
Molecular Weight568.71 g/mol
Exact Mass568.30
IUPAC Name[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
SMILESO=C(Oc1ccc(OCCCCCCOCC2CO2)cc1)c1ccc(OCCCCOCC2CCC3OC3C2)cc1
InChIInChI=1S/C33H44O8/c34-33(40-29-14-12-28(13-15-29)37-19-4-2-1-3-17-36-23-30-24-39-30)26-8-10-27(11-9-26)38-20-6-5-18-35-22-25-7-16-31-32(21-25)41-31/h8-15,25,30-32H,1-7,16-24H2
InChIKeyISDRLFAGYIGNCH-UHFFFAOYSA-N
XLogP6.00
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220286
[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate
CID 58453573
[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate
CID 76790607
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220368
[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
CID 58453477
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220390
[4-(4-cyanophenoxy)carbonylphenyl] 2-chloro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 118121849
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[3-(oxiran-2-yl)propoxy]benzoate
CID 58090323
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283

Frequently Asked Questions

What is the IUPAC name of [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The IUPAC name of [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate (CID 58220436) is [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate.
What is the SMILES notation for [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The canonical SMILES for [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is O=C(Oc1ccc(OCCCCCCOCC2CO2)cc1)c1ccc(OCCCCOCC2CCC3OC3C2)cc1.
What is the InChIKey of [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
The InChIKey is ISDRLFAGYIGNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O8/c34-33(40-29-14-12-28(13-15-29)37-19-4-2-1-3-17-36-23-30-24-39-30)26-8-10-27(11-9-26)38-20-6-5-18-35-22-25-7-16-31-32(21-25)41-31/h8-15,25,30-32H,1-7,16-24H2.
What are the key properties of [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate?
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate has a molecular weight of 568.71 g/mol, XLogP of 6.00, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate is sourced from PubChem (CID 58220436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).