ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate

C17H26O8 — CID 10594551

IUPACethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C\[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O)OCOC
InChIInChI=1S/C17H26O8/c1-5-21-14(18)7-6-11(22-10-20-4)8-12-15(19)16-13(24-12)9-23-17(2,3)25-16/h6-8,12-13,15-16,19H,5,9-10H2,1-4H3/b7-6+,11-8+/t12-,13+,15+,16-/m0/s1
InChIKeyZEHSHQHVVYSDBB-JUNJEEENSA-N
MW358.39 g/mol
LogP0.89
Rot. Bonds7

About ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate

ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate (PubChem CID 10594551) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate
PubChem CID10594551
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Nameethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C\[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O)OCOC
InChIInChI=1S/C17H26O8/c1-5-21-14(18)7-6-11(22-10-20-4)8-12-15(19)16-13(24-12)9-23-17(2,3)25-16/h6-8,12-13,15-16,19H,5,9-10H2,1-4H3/b7-6+,11-8+/t12-,13+,15+,16-/m0/s1
InChIKeyZEHSHQHVVYSDBB-JUNJEEENSA-N
XLogP0.89
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

Analyze ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate with MolForge

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Related Compounds

ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
ethyl (3S,4S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 70353326
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
ethyl 2-[(1R,2S,7R,9S)-11-(methoxymethoxy)-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridec-10-en-12-yl]acetate
CID 10832226
ethyl 2-[(2S,4aR,6S,7R,8R,8aS)-7,8-dihydroxy-6-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]acetate
CID 100993310
N-(8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 3457537
N-[(4aR,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129428846
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate (CID 10594551) is ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate is CCOC(=O)/C=C/C(=C\[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O)OCOC.
What is the InChIKey of ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate?
The InChIKey is ZEHSHQHVVYSDBB-JUNJEEENSA-N. The full InChI is InChI=1S/C17H26O8/c1-5-21-14(18)7-6-11(22-10-20-4)8-12-15(19)16-13(24-12)9-23-17(2,3)25-16/h6-8,12-13,15-16,19H,5,9-10H2,1-4H3/b7-6+,11-8+/t12-,13+,15+,16-/m0/s1.
What are the key properties of ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate?
ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate has a molecular weight of 358.39 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[(4aR,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]-4-(methoxymethoxy)penta-2,4-dienoate is sourced from PubChem (CID 10594551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).