methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate

C21H28O4 — CID 5478970

IUPACmethyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C/C=C\C=C/1C(=O)OC
InChIInChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,12-10-17-13-19(22)25-14-17)11-6-5-7-18(15)20(23)24-4/h5-7,13,16H,1,8-12,14H2,2-4H3/b6-5-,18-7+/t16-,21+/m1/s1
InChIKeyZEYCJSDKNCCDKH-XGDYOGRISA-N
MW344.45 g/mol
LogP4.29
Rot. Bonds4

About methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate

methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate (PubChem CID 5478970) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
PubChem CID5478970
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C/C=C\C=C/1C(=O)OC
InChIInChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,12-10-17-13-19(22)25-14-17)11-6-5-7-18(15)20(23)24-4/h5-7,13,16H,1,8-12,14H2,2-4H3/b6-5-,18-7+/t16-,21+/m1/s1
InChIKeyZEYCJSDKNCCDKH-XGDYOGRISA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate?
The IUPAC name of methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate (CID 5478970) is methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate is C=C1CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C/C=C\C=C/1C(=O)OC.
What is the InChIKey of methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate?
The InChIKey is ZEYCJSDKNCCDKH-XGDYOGRISA-N. The full InChI is InChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,12-10-17-13-19(22)25-14-17)11-6-5-7-18(15)20(23)24-4/h5-7,13,16H,1,8-12,14H2,2-4H3/b6-5-,18-7+/t16-,21+/m1/s1.
What are the key properties of methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate?
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate is sourced from PubChem (CID 5478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).