ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate

C20H28O4 — CID 134938993

IUPACethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate
SMILESC=C1C=C[C@@H]2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(=O)OCC)C2C
InChIInChI=1S/C20H28O4/c1-7-22-18(21)11-8-13(2)12-14(3)19-16(5)17-10-9-15(4)20(6,23-17)24-19/h8-12,14,16-17,19H,4,7H2,1-3,5-6H3/b11-8+,13-12+/t14-,16?,17+,19-,20?/m1/s1
InChIKeyUFCYCAMCQYPVDO-NCGHCRSNSA-N
MW332.44 g/mol
LogP3.95
Rot. Bonds5

About ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate

ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate (PubChem CID 134938993) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate
PubChem CID134938993
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nameethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate
SMILESC=C1C=C[C@@H]2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(=O)OCC)C2C
InChIInChI=1S/C20H28O4/c1-7-22-18(21)11-8-13(2)12-14(3)19-16(5)17-10-9-15(4)20(6,23-17)24-19/h8-12,14,16-17,19H,4,7H2,1-3,5-6H3/b11-8+,13-12+/t14-,16?,17+,19-,20?/m1/s1
InChIKeyUFCYCAMCQYPVDO-NCGHCRSNSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate with MolForge

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Related Compounds

ethyl (2E,4E)-6-[(4R,5R,6S)-6-[(E)-4-iodobut-3-en-1-ynyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-4-methylhexa-2,4-dienoate
CID 102222986
ethyl (2E,4E,6R)-6-[(3R)-6-bromo-8-(bromomethyl)-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
CID 134938989
ethyl (2E,4E,6R)-6-[(3R)-8-(acetyloxymethyl)-6-bromo-1,4-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-4-methylhepta-2,4-dienoate
CID 134938990
ethyl (2E,4E,6R)-6-[(3R,5S,8R)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoate
CID 134938991
(2E,4E,6R)-4-methyl-6-[(1R,3R,4S,5R)-1,3,4-trimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]hepta-2,4-dienoic acid
CID 135081394
6-(2,2,5-Trimethyl-[1,3]dioxan-4-yl)-hepta-2,4-dienoic acid, methyl ester
CID 5365405
2,9-Dioxabicyclo[3.3.1]non-7-ene-8-methanol, 6-acetoxy-1,4-dimethyl-3-(1,3-dimethyl-6-methoxy-6-oxo-2,4-hexadienyl)-, acetate
CID 5376389
8,16-Bis[2-(methoxymethoxy)-1-methylethyl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 5376403
7-Methyl-4-propan-2-yl-4a,8a-dihydrochromen-2-one
CID 89865969
Streptolic acid
CID 101174828
[1-(2-Methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
CID 140104959
[3-Methyl-4-(4-propan-2-ylidenecyclohexa-1,5-diene-1-carbonyl)oxyhexan-2-yl] 4-propan-2-ylidenecyclohexa-1,5-diene-1-carboxylate
CID 177942475

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate (CID 134938993) is ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate is C=C1C=C[C@@H]2OC1(C)O[C@H]([C@H](C)/C=C(C)/C=C/C(=O)OCC)C2C.
What is the InChIKey of ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate?
The InChIKey is UFCYCAMCQYPVDO-NCGHCRSNSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-22-18(21)11-8-13(2)12-14(3)19-16(5)17-10-9-15(4)20(6,23-17)24-19/h8-12,14,16-17,19H,4,7H2,1-3,5-6H3/b11-8+,13-12+/t14-,16?,17+,19-,20?/m1/s1.
What are the key properties of ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate?
ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate has a molecular weight of 332.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R)-6-[(3R,5S)-1,4-dimethyl-8-methylidene-2,9-dioxabicyclo[3.3.1]non-6-en-3-yl]-4-methylhepta-2,4-dienoate is sourced from PubChem (CID 134938993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).