1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid

C17H24O5 — CID 170318138

IUPAC1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2(CC3CCC4OC4C3)OC3OC32)CCCCC1
InChIInChI=1S/C17H24O5/c18-15(19)16(6-2-1-3-7-16)17(13-14(21-13)22-17)9-10-4-5-11-12(8-10)20-11/h10-14H,1-9H2,(H,18,19)
InChIKeyKQPWLUDKVCDUPJ-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.47
Rot. Bonds4

About 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid

1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 170318138) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid
PubChem CID170318138
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(C2(CC3CCC4OC4C3)OC3OC32)CCCCC1
InChIInChI=1S/C17H24O5/c18-15(19)16(6-2-1-3-7-16)17(13-14(21-13)22-17)9-10-4-5-11-12(8-10)20-11/h10-14H,1-9H2,(H,18,19)
InChIKeyKQPWLUDKVCDUPJ-UHFFFAOYSA-N
XLogP2.47
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid (CID 170318138) is 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1(C2(CC3CCC4OC4C3)OC3OC32)CCCCC1.
What is the InChIKey of 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KQPWLUDKVCDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c18-15(19)16(6-2-1-3-7-16)17(13-14(21-13)22-17)9-10-4-5-11-12(8-10)20-11/h10-14H,1-9H2,(H,18,19).
What are the key properties of 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid?
1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-2,5-dioxabicyclo[2.1.0]pentan-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170318138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).