ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate

C17H26O7 — CID 10043000

IUPACethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H26O7/c1-6-19-12(18)8-7-10-13(11-9-20-16(2,3)22-11)21-15-14(10)23-17(4,5)24-15/h7-8,10-11,13-15H,6,9H2,1-5H3/b8-7+/t10-,11+,13-,14+,15+/m0/s1
InChIKeyPTXFRYUYYUDMFS-GKYRYEKFSA-N
MW342.39 g/mol
LogP1.75
Rot. Bonds4

About ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate

ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate (PubChem CID 10043000) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate
PubChem CID10043000
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Nameethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H26O7/c1-6-19-12(18)8-7-10-13(11-9-20-16(2,3)22-11)21-15-14(10)23-17(4,5)24-15/h7-8,10-11,13-15H,6,9H2,1-5H3/b8-7+/t10-,11+,13-,14+,15+/m0/s1
InChIKeyPTXFRYUYYUDMFS-GKYRYEKFSA-N
XLogP1.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate (CID 10043000) is ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate?
The InChIKey is PTXFRYUYYUDMFS-GKYRYEKFSA-N. The full InChI is InChI=1S/C17H26O7/c1-6-19-12(18)8-7-10-13(11-9-20-16(2,3)22-11)21-15-14(10)23-17(4,5)24-15/h7-8,10-11,13-15H,6,9H2,1-5H3/b8-7+/t10-,11+,13-,14+,15+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate has a molecular weight of 342.39 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 10043000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).