2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid

C20H28O3 — CID 162852259

IUPAC2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid
SMILESCC1(C(=O)O)CCCC2(C)C3CCC4=CCOC4CC3=CCC12
InChIInChI=1S/C20H28O3/c1-19-9-3-10-20(2,18(21)22)17(19)7-5-14-12-16-13(8-11-23-16)4-6-15(14)19/h5,8,15-17H,3-4,6-7,9-12H2,1-2H3,(H,21,22)
InChIKeyVXGPEZMJCAVEBD-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.34
Rot. Bonds1

About 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid

2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid (PubChem CID 162852259) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid
PubChem CID162852259
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid
SMILESCC1(C(=O)O)CCCC2(C)C3CCC4=CCOC4CC3=CCC12
InChIInChI=1S/C20H28O3/c1-19-9-3-10-20(2,18(21)22)17(19)7-5-14-12-16-13(8-11-23-16)4-6-15(14)19/h5,8,15-17H,3-4,6-7,9-12H2,1-2H3,(H,21,22)
InChIKeyVXGPEZMJCAVEBD-UHFFFAOYSA-N
XLogP4.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid with MolForge

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Related Compounds

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(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid?
The IUPAC name of 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid (CID 162852259) is 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid.
What is the SMILES notation for 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid?
The canonical SMILES for 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid is CC1(C(=O)O)CCCC2(C)C3CCC4=CCOC4CC3=CCC12.
What is the InChIKey of 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid?
The InChIKey is VXGPEZMJCAVEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-9-3-10-20(2,18(21)22)17(19)7-5-14-12-16-13(8-11-23-16)4-6-15(14)19/h5,8,15-17H,3-4,6-7,9-12H2,1-2H3,(H,21,22).
What are the key properties of 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid?
2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid is sourced from PubChem (CID 162852259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).