[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C32H38O8 — CID 58220368

IUPAC[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1cc(OC(=O)C2CCC3OC3C2)ccc1OC(=O)c1ccc(OCCCCOCC2CCC3OC3C2)cc1
InChIInChI=1S/C32H38O8/c1-20-16-25(37-32(34)23-7-12-28-30(18-23)39-28)10-13-26(20)40-31(33)22-5-8-24(9-6-22)36-15-3-2-14-35-19-21-4-11-27-29(17-21)38-27/h5-6,8-10,13,16,21,23,27-30H,2-4,7,11-12,14-15,17-19H2,1H3
InChIKeyOOBSZCXQZCYLMZ-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.43
Rot. Bonds12

About [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58220368) has the molecular formula C32H38O8 and a molecular weight of 550.65 g/mol. Its IUPAC name is [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58220368
Molecular FormulaC32H38O8
Molecular Weight550.65 g/mol
Exact Mass550.26
IUPAC Name[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCc1cc(OC(=O)C2CCC3OC3C2)ccc1OC(=O)c1ccc(OCCCCOCC2CCC3OC3C2)cc1
InChIInChI=1S/C32H38O8/c1-20-16-25(37-32(34)23-7-12-28-30(18-23)39-28)10-13-26(20)40-31(33)22-5-8-24(9-6-22)36-15-3-2-14-35-19-21-4-11-27-29(17-21)38-27/h5-6,8-10,13,16,21,23,27-30H,2-4,7,11-12,14-15,17-19H2,1H3
InChIKeyOOBSZCXQZCYLMZ-UHFFFAOYSA-N
XLogP5.43
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.43
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
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
[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
[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
[2-[3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 3-methyl-4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58453487
[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
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 20607881
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220304

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [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) is [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is Cc1cc(OC(=O)C2CCC3OC3C2)ccc1OC(=O)c1ccc(OCCCCOCC2CCC3OC3C2)cc1.
What is the InChIKey of [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is OOBSZCXQZCYLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O8/c1-20-16-25(37-32(34)23-7-12-28-30(18-23)39-28)10-13-26(20)40-31(33)22-5-8-24(9-6-22)36-15-3-2-14-35-19-21-4-11-27-29(17-21)38-27/h5-6,8-10,13,16,21,23,27-30H,2-4,7,11-12,14-15,17-19H2,1H3.
What are the key properties of [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 550.65 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58220368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).