methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate

C19H28O4 — CID 11809377

IUPACmethyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate
SMILESC=C=CC(CCC[C@@]1(C=C=C)CCC[C@@H](CC(=O)OC)O1)OC
InChIInChI=1S/C19H28O4/c1-5-9-16(21-3)10-7-13-19(12-6-2)14-8-11-17(23-19)15-18(20)22-4/h9,12,16-17H,1-2,7-8,10-11,13-15H2,3-4H3/t16?,17-,19-/m0/s1
InChIKeyAVBDEHLZEIRKKL-SJQFFEKCSA-N
MW320.43 g/mol
LogP3.72
Rot. Bonds9

About methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate

methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate (PubChem CID 11809377) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate
PubChem CID11809377
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate
SMILESC=C=CC(CCC[C@@]1(C=C=C)CCC[C@@H](CC(=O)OC)O1)OC
InChIInChI=1S/C19H28O4/c1-5-9-16(21-3)10-7-13-19(12-6-2)14-8-11-17(23-19)15-18(20)22-4/h9,12,16-17H,1-2,7-8,10-11,13-15H2,3-4H3/t16?,17-,19-/m0/s1
InChIKeyAVBDEHLZEIRKKL-SJQFFEKCSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2S,4S,6R)-6-ethenyl-4-methyloxan-2-yl]acetate
CID 134966430
methyl 2-[(3S,5S,7S)-5-ethenyl-1,6-dioxaspiro[2.5]octan-7-yl]acetate
CID 126480994
6-Ethenyl-6-propyloxane-3-carboxylic acid
CID 144500250
methyl (2R)-2-[(2S,3S,5R,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253312
methyl (2R)-2-[(2S,3S,5S,6R,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253313
methyl (2R)-2-[(2S,3S,5R,6S,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253327
methyl (2R)-2-[(2S,3S,5S,6S,8R)-8-ethyl-3,5-dimethyl-9-methylidene-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CID 23253328
Dimethyl 2-(3-methylbut-3-enyl)-6-prop-1-en-2-yloxane-3,3-dicarboxylate
CID 122214430
(3R,4S,5R,7S,9R,11R,13S,14R)-14-ethenyl-4,6,10,12-tetramethoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177495122

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate (CID 11809377) is methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate is C=C=CC(CCC[C@@]1(C=C=C)CCC[C@@H](CC(=O)OC)O1)OC.
What is the InChIKey of methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate?
The InChIKey is AVBDEHLZEIRKKL-SJQFFEKCSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-9-16(21-3)10-7-13-19(12-6-2)14-8-11-17(23-19)15-18(20)22-4/h9,12,16-17H,1-2,7-8,10-11,13-15H2,3-4H3/t16?,17-,19-/m0/s1.
What are the key properties of methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate?
methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate has a molecular weight of 320.43 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6R)-6-(4-methoxyhepta-5,6-dienyl)-6-propa-1,2-dienyloxan-2-yl]acetate is sourced from PubChem (CID 11809377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).