ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate

C13H20O6 — CID 15306008

IUPACethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O6/c1-4-16-9(14)7-5-6-8-10-11(12(15)17-8)19-13(2,3)18-10/h5,7-8,10-12,15H,4,6H2,1-3H3/b7-5+/t8-,10-,11-,12?/m1/s1
InChIKeySZPURWXBROOERW-QVVMVEONSA-N
MW272.30 g/mol
LogP0.73
Rot. Bonds4

About ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate

ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate (PubChem CID 15306008) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate
PubChem CID15306008
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O6/c1-4-16-9(14)7-5-6-8-10-11(12(15)17-8)19-13(2,3)18-10/h5,7-8,10-12,15H,4,6H2,1-3H3/b7-5+/t8-,10-,11-,12?/m1/s1
InChIKeySZPURWXBROOERW-QVVMVEONSA-N
XLogP0.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate with MolForge

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Related Compounds

(2S)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10541490
(2R)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10827337
(E)-4-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)but-3-en-2-one
CID 6272572
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
CID 11009236
ethyl (Z)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5469056
ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 10635888
(2R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2H-furan-5-one
CID 10846279
(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11084851
(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydropyran-6-one
CID 11288689
(E)-3-[(4R,5R)-5-[(2R)-2-[(E,5R)-5-hydroxyhex-2-enoyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12070766
(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 71726202
(2S)-2-[(1R)-1-hydroxy-2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2H-furan-5-one
CID 72163503

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate (CID 15306008) is ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate is CCOC(=O)/C=C/C[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate?
The InChIKey is SZPURWXBROOERW-QVVMVEONSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-16-9(14)7-5-6-8-10-11(12(15)17-8)19-13(2,3)18-10/h5,7-8,10-12,15H,4,6H2,1-3H3/b7-5+/t8-,10-,11-,12?/m1/s1.
What are the key properties of ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate?
ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-2-enoate is sourced from PubChem (CID 15306008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).