ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C16H26O6 — CID 11404244

IUPACethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O6/c1-6-18-13(17)9-7-8-11-14(22-16(4,5)20-11)12-10-19-15(2,3)21-12/h7,9,11-12,14H,6,8,10H2,1-5H3/b9-7+/t11-,12-,14+/m0/s1
InChIKeyUYHPONHPYMRTFP-OEFZUZNSSA-N
MW314.38 g/mol
LogP2.17
Rot. Bonds5

About ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 11404244) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID11404244
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O6/c1-6-18-13(17)9-7-8-11-14(22-16(4,5)20-11)12-10-19-15(2,3)21-12/h7,9,11-12,14H,6,8,10H2,1-5H3/b9-7+/t11-,12-,14+/m0/s1
InChIKeyUYHPONHPYMRTFP-OEFZUZNSSA-N
XLogP2.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(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
(S)-6-{[(S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2H-pyran-2-one
CID 90828668
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodec-9-en-11-one
CID 11009236
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
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-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
methyl (E)-5-[(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-2-yl]pent-4-enoate
CID 12041137
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 11404244) is ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is CCOC(=O)/C=C/C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is UYHPONHPYMRTFP-OEFZUZNSSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-18-13(17)9-7-8-11-14(22-16(4,5)20-11)12-10-19-15(2,3)21-12/h7,9,11-12,14H,6,8,10H2,1-5H3/b9-7+/t11-,12-,14+/m0/s1.
What are the key properties of ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 11404244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).