[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C31H36O8 — CID 58220286

IUPAC[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(Oc1ccc(OCCCCOCC2CCC3OC3C2)cc1)c1ccc(OC(=O)C2CCC3OC3C2)cc1
InChIInChI=1S/C31H36O8/c32-30(21-4-7-24(8-5-21)37-31(33)22-6-14-27-29(18-22)39-27)36-25-11-9-23(10-12-25)35-16-2-1-15-34-19-20-3-13-26-28(17-20)38-26/h4-5,7-12,20,22,26-29H,1-3,6,13-19H2
InChIKeyBYGRSVVZXXWDQG-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.12
Rot. Bonds12

About [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58220286) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58220286
Molecular FormulaC31H36O8
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Name[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(Oc1ccc(OCCCCOCC2CCC3OC3C2)cc1)c1ccc(OC(=O)C2CCC3OC3C2)cc1
InChIInChI=1S/C31H36O8/c32-30(21-4-7-24(8-5-21)37-31(33)22-6-14-27-29(18-22)39-27)36-25-11-9-23(10-12-25)35-16-2-1-15-34-19-20-3-13-26-28(17-20)38-26/h4-5,7-12,20,22,26-29H,1-3,6,13-19H2
InChIKeyBYGRSVVZXXWDQG-UHFFFAOYSA-N
XLogP5.12
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.12
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'}

Analyze [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

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
[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220405
[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-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220304
[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
[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
3-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422024
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
[6-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxynaphthalen-2-yl] 4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 88957932

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58220286) is [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(Oc1ccc(OCCCCOCC2CCC3OC3C2)cc1)c1ccc(OC(=O)C2CCC3OC3C2)cc1.
What is the InChIKey of [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is BYGRSVVZXXWDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O8/c32-30(21-4-7-24(8-5-21)37-31(33)22-6-14-27-29(18-22)39-27)36-25-11-9-23(10-12-25)35-16-2-1-15-34-19-20-3-13-26-28(17-20)38-26/h4-5,7-12,20,22,26-29H,1-3,6,13-19H2.
What are the key properties of [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58220286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).