methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate

C21H28O4 — CID 163055192

IUPACmethyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)OC
InChIInChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,13-10-17-11-14-25-19(17)22)12-6-5-7-18(15)20(23)24-4/h5-7,11,16H,1,8-10,12-14H2,2-4H3/b6-5-,18-7+/t16-,21+/m1/s1
InChIKeyUAYXKLJOJBUGGL-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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate

methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate (PubChem CID 163055192) 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-4-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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
PubChem CID163055192
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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)OC
InChIInChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,13-10-17-11-14-25-19(17)22)12-6-5-7-18(15)20(23)24-4/h5-7,11,16H,1,8-10,12-14H2,2-4H3/b6-5-,18-7+/t16-,21+/m1/s1
InChIKeyUAYXKLJOJBUGGL-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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate with MolForge

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
Dehydromonacolin K
CID 71315317
Xantofyl Palmitate
CID 5281240
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
Adaptinol
CID 6373854
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Anhydro simvastatin
CID 58855087
(1E,3Z)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 23786459
dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
Cespitularin K
CID 16083137

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-4-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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate (CID 163055192) is methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-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-4-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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate is C=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate?
The InChIKey is UAYXKLJOJBUGGL-XGDYOGRISA-N. The full InChI is InChI=1S/C21H28O4/c1-15-8-9-16(2)21(3,13-10-17-11-14-25-19(17)22)12-6-5-7-18(15)20(23)24-4/h5-7,11,16H,1,8-10,12-14H2,2-4H3/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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate?
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-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-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate is sourced from PubChem (CID 163055192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).