dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

C17H22O6 — CID 10245560

IUPACdimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESC=CCCCC[C@]12CCC(=O)[C@H](O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C17H22O6/c1-4-5-6-7-9-17-10-8-11(18)14(23-17)12(15(19)21-2)13(17)16(20)22-3/h4,14H,1,5-10H2,2-3H3/t14-,17+/m0/s1
InChIKeyINDVNXPAZSUYPL-WMLDXEAASA-N
MW322.36 g/mol
LogP1.88
Rot. Bonds7

About dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate

dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (PubChem CID 10245560) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
PubChem CID10245560
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namedimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate
SMILESC=CCCCC[C@]12CCC(=O)[C@H](O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C17H22O6/c1-4-5-6-7-9-17-10-8-11(18)14(23-17)12(15(19)21-2)13(17)16(20)22-3/h4,14H,1,5-10H2,2-3H3/t14-,17+/m0/s1
InChIKeyINDVNXPAZSUYPL-WMLDXEAASA-N
XLogP1.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate (CID 10245560) is dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is C=CCCCC[C@]12CCC(=O)[C@H](O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
The InChIKey is INDVNXPAZSUYPL-WMLDXEAASA-N. The full InChI is InChI=1S/C17H22O6/c1-4-5-6-7-9-17-10-8-11(18)14(23-17)12(15(19)21-2)13(17)16(20)22-3/h4,14H,1,5-10H2,2-3H3/t14-,17+/m0/s1.
What are the key properties of dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate?
dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5R)-1-hex-5-enyl-4-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 10245560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).