3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C30H44O8 — CID 87708675

IUPAC3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C)C(CC2CCCCC2)(C(=O)O)CCC23OC21O3.O=C(O)C1(CC2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C16H24O4.C14H20O4/c1-13(2)14(12(17)18,10-11-6-4-3-5-7-11)8-9-15-16(13,19-15)20-15;15-13(16)14(4-3-10-12(7-14)18-10)6-8-1-2-9-11(5-8)17-9/h11H,3-10H2,1-2H3,(H,17,18);8-12H,1-7H2,(H,15,16)
InChIKeyJBOLIEKAKSJORY-UHFFFAOYSA-N
MW532.67 g/mol
LogP5.27
Rot. Bonds6

About 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 87708675) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID87708675
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C)C(CC2CCCCC2)(C(=O)O)CCC23OC21O3.O=C(O)C1(CC2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C16H24O4.C14H20O4/c1-13(2)14(12(17)18,10-11-6-4-3-5-7-11)8-9-15-16(13,19-15)20-15;15-13(16)14(4-3-10-12(7-14)18-10)6-8-1-2-9-11(5-8)17-9/h11H,3-10H2,1-2H3,(H,17,18);8-12H,1-7H2,(H,15,16)
InChIKeyJBOLIEKAKSJORY-UHFFFAOYSA-N
XLogP5.27
TPSA124.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 87708675) is 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1(C)C(CC2CCCCC2)(C(=O)O)CCC23OC21O3.O=C(O)C1(CC2CCC3OC3C2)CCC2OC2C1.
What is the InChIKey of 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is JBOLIEKAKSJORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4.C14H20O4/c1-13(2)14(12(17)18,10-11-6-4-3-5-7-11)8-9-15-16(13,19-15)20-15;15-13(16)14(4-3-10-12(7-14)18-10)6-8-1-2-9-11(5-8)17-9/h11H,3-10H2,1-2H3,(H,17,18);8-12H,1-7H2,(H,15,16).
What are the key properties of 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 532.67 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 87708675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).