4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C37H60O10 — CID 101310720

IUPAC4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCC
InChIInChI=1S/C37H60O10/c1-3-5-18-42-34(38)26-22-30-32(46-30)24-28(26)36(40)44-20-16-14-12-10-8-7-9-11-13-15-17-21-45-37(41)29-25-33-31(47-33)23-27(29)35(39)43-19-6-4-2/h26-33H,3-25H2,1-2H3
InChIKeyDZPIYZIOWYGYBO-UHFFFAOYSA-N
MW664.88 g/mol
LogP6.64
Rot. Bonds24

About 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 101310720) has the molecular formula C37H60O10 and a molecular weight of 664.88 g/mol. Its IUPAC name is 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID101310720
Molecular FormulaC37H60O10
Molecular Weight664.88 g/mol
Exact Mass664.42
IUPAC Name4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCC
InChIInChI=1S/C37H60O10/c1-3-5-18-42-34(38)26-22-30-32(46-30)24-28(26)36(40)44-20-16-14-12-10-8-7-9-11-13-15-17-21-45-37(41)29-25-33-31(47-33)23-27(29)35(39)43-19-6-4-2/h26-33H,3-25H2,1-2H3
InChIKeyDZPIYZIOWYGYBO-UHFFFAOYSA-N
XLogP6.64
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate with MolForge

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Related Compounds

4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617

Frequently Asked Questions

What is the IUPAC name of 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 101310720) is 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCC.
What is the InChIKey of 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is DZPIYZIOWYGYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O10/c1-3-5-18-42-34(38)26-22-30-32(46-30)24-28(26)36(40)44-20-16-14-12-10-8-7-9-11-13-15-17-21-45-37(41)29-25-33-31(47-33)23-27(29)35(39)43-19-6-4-2/h26-33H,3-25H2,1-2H3.
What are the key properties of 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 664.88 g/mol, XLogP of 6.64, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 101310720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).