3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid

C18H26O6 — CID 58113190

IUPAC3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C18H26O6/c1-10(6-17(20)21)13-8-12(3-4-14(13)19)18(22)23-9-11-2-5-15-16(7-11)24-15/h11-16,19H,1-9H2,(H,20,21)
InChIKeyXBQQGJRUDSUQQM-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.91
Rot. Bonds6

About 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid

3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid (PubChem CID 58113190) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid
PubChem CID58113190
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C18H26O6/c1-10(6-17(20)21)13-8-12(3-4-14(13)19)18(22)23-9-11-2-5-15-16(7-11)24-15/h11-16,19H,1-9H2,(H,20,21)
InChIKeyXBQQGJRUDSUQQM-UHFFFAOYSA-N
XLogP1.91
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid?
The IUPAC name of 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid (CID 58113190) is 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid.
What is the SMILES notation for 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid?
The canonical SMILES for 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid is C=C(CC(=O)O)C1CC(C(=O)OCC2CCC3OC3C2)CCC1O.
What is the InChIKey of 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid?
The InChIKey is XBQQGJRUDSUQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-10(6-17(20)21)13-8-12(3-4-14(13)19)18(22)23-9-11-2-5-15-16(7-11)24-15/h11-16,19H,1-9H2,(H,20,21).
What are the key properties of 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid?
3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid has a molecular weight of 338.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)cyclohexyl]but-3-enoic acid is sourced from PubChem (CID 58113190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).