methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate

C19H26O8 — CID 134973768

IUPACmethoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate
SMILESC/C=C/C=C/C(=O)C(C[C@]1(C)OC(=O)C(C)=C1OCOC)C(=O)OCOC
InChIInChI=1S/C19H26O8/c1-6-7-8-9-15(20)14(18(22)26-12-24-5)10-19(3)16(25-11-23-4)13(2)17(21)27-19/h6-9,14H,10-12H2,1-5H3/b7-6+,9-8+/t14?,19-/m0/s1
InChIKeyWMSKJHPYFQHSGI-GNNIAWBQSA-N
MW382.41 g/mol
LogP2.05
Rot. Bonds11

About methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate

methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate (PubChem CID 134973768) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate.

Molecular Properties

Compound Namemethoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate
PubChem CID134973768
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Namemethoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate
SMILESC/C=C/C=C/C(=O)C(C[C@]1(C)OC(=O)C(C)=C1OCOC)C(=O)OCOC
InChIInChI=1S/C19H26O8/c1-6-7-8-9-15(20)14(18(22)26-12-24-5)10-19(3)16(25-11-23-4)13(2)17(21)27-19/h6-9,14H,10-12H2,1-5H3/b7-6+,9-8+/t14?,19-/m0/s1
InChIKeyWMSKJHPYFQHSGI-GNNIAWBQSA-N
XLogP2.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 15298158
4-(methoxymethoxy)-3,5-dimethyl-5-[(4E,6E)-3-oxoocta-4,6-dienyl]furan-2-one
CID 11737960
prop-2-enyl (E)-2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-7-[(4S,5R)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]-3-oxohept-4-enoate
CID 101535086

Frequently Asked Questions

What is the IUPAC name of methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate?
The IUPAC name of methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate (CID 134973768) is methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate.
What is the SMILES notation for methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate?
The canonical SMILES for methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate is C/C=C/C=C/C(=O)C(C[C@]1(C)OC(=O)C(C)=C1OCOC)C(=O)OCOC.
What is the InChIKey of methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate?
The InChIKey is WMSKJHPYFQHSGI-GNNIAWBQSA-N. The full InChI is InChI=1S/C19H26O8/c1-6-7-8-9-15(20)14(18(22)26-12-24-5)10-19(3)16(25-11-23-4)13(2)17(21)27-19/h6-9,14H,10-12H2,1-5H3/b7-6+,9-8+/t14?,19-/m0/s1.
What are the key properties of methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate?
methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate has a molecular weight of 382.41 g/mol, XLogP of 2.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl (4E,6E)-2-[[(2S)-3-(methoxymethoxy)-2,4-dimethyl-5-oxofuran-2-yl]methyl]-3-oxoocta-4,6-dienoate is sourced from PubChem (CID 134973768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).