6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid

C19H28O6 — CID 87874183

IUPAC6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid
SMILESCOC(=O)C(CCCC(=O)O)(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C19H28O6/c1-23-18(22)19(8-2-3-17(20)21,11-4-6-13-15(9-11)24-13)12-5-7-14-16(10-12)25-14/h11-16H,2-10H2,1H3,(H,20,21)
InChIKeyYDJVDBJIONONST-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.54
Rot. Bonds7

About 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid

6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid (PubChem CID 87874183) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid
PubChem CID87874183
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid
SMILESCOC(=O)C(CCCC(=O)O)(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C19H28O6/c1-23-18(22)19(8-2-3-17(20)21,11-4-6-13-15(9-11)24-13)12-5-7-14-16(10-12)25-14/h11-16H,2-10H2,1H3,(H,20,21)
InChIKeyYDJVDBJIONONST-UHFFFAOYSA-N
XLogP2.54
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid?
The IUPAC name of 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid (CID 87874183) is 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid is COC(=O)C(CCCC(=O)O)(C1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid?
The InChIKey is YDJVDBJIONONST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-23-18(22)19(8-2-3-17(20)21,11-4-6-13-15(9-11)24-13)12-5-7-14-16(10-12)25-14/h11-16H,2-10H2,1H3,(H,20,21).
What are the key properties of 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid?
6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid is sourced from PubChem (CID 87874183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).