6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione

C45H48O18 — CID 159811545

IUPAC6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1OC(=O)C2C(CCC3CC4C(=O)OC(=O)C34)CC12.O=C1OC(=O)C2C(CCCC3CC4C(=O)OC(=O)C34)CC12.O=C1OC(=O)C2C(CCCCC3CC4C(=O)OC(=O)C34)CC12
InChIInChI=1S/C16H18O6.C15H16O6.C14H14O6/c17-13-9-5-7(11(9)15(19)21-13)3-1-2-4-8-6-10-12(8)16(20)22-14(10)18;16-12-8-4-6(10(8)14(18)20-12)2-1-3-7-5-9-11(7)15(19)21-13(9)17;15-11-7-3-5(9(7)13(17)19-11)1-2-6-4-8-10(6)14(18)20-12(8)16/h7-12H,1-6H2;6-11H,1-5H2;5-10H,1-4H2
InChIKeyNLBXOMVVNLVDCU-UHFFFAOYSA-N
MW876.86 g/mol
LogP2.48
Rot. Bonds12

About 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione

6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione (PubChem CID 159811545) has the molecular formula C45H48O18 and a molecular weight of 876.86 g/mol. Its IUPAC name is 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione
PubChem CID159811545
Molecular FormulaC45H48O18
Molecular Weight876.86 g/mol
Exact Mass876.28
IUPAC Name6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1OC(=O)C2C(CCC3CC4C(=O)OC(=O)C34)CC12.O=C1OC(=O)C2C(CCCC3CC4C(=O)OC(=O)C34)CC12.O=C1OC(=O)C2C(CCCCC3CC4C(=O)OC(=O)C34)CC12
InChIInChI=1S/C16H18O6.C15H16O6.C14H14O6/c17-13-9-5-7(11(9)15(19)21-13)3-1-2-4-8-6-10-12(8)16(20)22-14(10)18;16-12-8-4-6(10(8)14(18)20-12)2-1-3-7-5-9-11(7)15(19)21-13(9)17;15-11-7-3-5(9(7)13(17)19-11)1-2-6-4-8-10(6)14(18)20-12(8)16/h7-12H,1-6H2;6-11H,1-5H2;5-10H,1-4H2
InChIKeyNLBXOMVVNLVDCU-UHFFFAOYSA-N
XLogP2.48
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.86
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione (CID 159811545) is 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione is O=C1OC(=O)C2C(CCC3CC4C(=O)OC(=O)C34)CC12.O=C1OC(=O)C2C(CCCC3CC4C(=O)OC(=O)C34)CC12.O=C1OC(=O)C2C(CCCCC3CC4C(=O)OC(=O)C34)CC12.
What is the InChIKey of 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is NLBXOMVVNLVDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6.C15H16O6.C14H14O6/c17-13-9-5-7(11(9)15(19)21-13)3-1-2-4-8-6-10-12(8)16(20)22-14(10)18;16-12-8-4-6(10(8)14(18)20-12)2-1-3-7-5-9-11(7)15(19)21-13(9)17;15-11-7-3-5(9(7)13(17)19-11)1-2-6-4-8-10(6)14(18)20-12(8)16/h7-12H,1-6H2;6-11H,1-5H2;5-10H,1-4H2.
What are the key properties of 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione?
6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 876.86 g/mol, XLogP of 2.48, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)butyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[2-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)ethyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione;6-[3-(2,4-dioxo-3-oxabicyclo[3.2.0]heptan-6-yl)propyl]-3-oxabicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 159811545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).