ethyl (E)-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

C16H26O7 — CID 6519224

IUPACethyl (E)-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
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,13-14,18H,6,9H2,1-5H3/b8-7+/t10-,11-,13-,14-/m1/s1
InChIKeyIRSBSJCQLYNPLV-ILQJQHRISA-N
MW330.38 g/mol
LogP1.14
Rot. Bonds5

About ethyl (E)-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

ethyl (E)-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 (PubChem CID 6519224) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (E)-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.

Molecular Properties

Compound Nameethyl (E)-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
PubChem CID6519224
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Nameethyl (E)-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
SMILESCCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,13-14,18H,6,9H2,1-5H3/b8-7+/t10-,11-,13-,14-/m1/s1
InChIKeyIRSBSJCQLYNPLV-ILQJQHRISA-N
XLogP1.14
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-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 with MolForge

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Related Compounds

(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-5-[(E)-hydroxyiminomethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13358891
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
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)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11458791
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
ethyl (E,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-triethylsilyloxybut-2-enoate
CID 135014806
[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14864456
(Z,3S)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-ethoxy-1,3-dihydroxyprop-1-ene-2-diazonium
CID 11749151
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-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?
The IUPAC name of ethyl (E)-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 6519224) is ethyl (E)-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.
What is the SMILES notation for ethyl (E)-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?
The canonical SMILES for ethyl (E)-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 is CCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-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?
The InChIKey is IRSBSJCQLYNPLV-ILQJQHRISA-N. The full InChI is InChI=1S/C16H26O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,13-14,18H,6,9H2,1-5H3/b8-7+/t10-,11-,13-,14-/m1/s1.
What are the key properties of ethyl (E)-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?
ethyl (E)-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 has a molecular weight of 330.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-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 is sourced from PubChem (CID 6519224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).