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

C17H28O6 — CID 14464189

IUPACethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H28O6/c1-7-11(9-13(18)19-8-2)14-15(23-17(5,6)22-14)12-10-20-16(3,4)21-12/h7,11-12,14-15H,1,8-10H2,2-6H3/t11-,12-,14-,15-/m1/s1
InChIKeyKNHXWOUUXSAVFV-QHSBEEBCSA-N
MW328.41 g/mol
LogP2.41
Rot. Bonds6

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

ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (PubChem CID 14464189) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
PubChem CID14464189
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nameethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H28O6/c1-7-11(9-13(18)19-8-2)14-15(23-17(5,6)22-14)12-10-20-16(3,4)21-12/h7,11-12,14-15H,1,8-10H2,2-6H3/t11-,12-,14-,15-/m1/s1
InChIKeyKNHXWOUUXSAVFV-QHSBEEBCSA-N
XLogP2.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The IUPAC name of ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate (CID 14464189) is ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is C=C[C@H](CC(=O)OCC)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
The InChIKey is KNHXWOUUXSAVFV-QHSBEEBCSA-N. The full InChI is InChI=1S/C17H28O6/c1-7-11(9-13(18)19-8-2)14-15(23-17(5,6)22-14)12-10-20-16(3,4)21-12/h7,11-12,14-15H,1,8-10H2,2-6H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate?
ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate has a molecular weight of 328.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate is sourced from PubChem (CID 14464189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).