ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate

C12H20O5 — CID 14570520

IUPACethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)[C@@H]1O[C@H](C)OC[C@H]1O
InChIInChI=1S/C12H20O5/c1-4-9(6-11(14)15-5-2)12-10(13)7-16-8(3)17-12/h4,8-10,12-13H,1,5-7H2,2-3H3/t8-,9-,10-,12+/m1/s1
InChIKeySNUDWXCBSGTZCP-BFLSOPEQSA-N
MW244.29 g/mol
LogP0.86
Rot. Bonds5

About ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate

ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate (PubChem CID 14570520) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate
PubChem CID14570520
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate
SMILESC=C[C@H](CC(=O)OCC)[C@@H]1O[C@H](C)OC[C@H]1O
InChIInChI=1S/C12H20O5/c1-4-9(6-11(14)15-5-2)12-10(13)7-16-8(3)17-12/h4,8-10,12-13H,1,5-7H2,2-3H3/t8-,9-,10-,12+/m1/s1
InChIKeySNUDWXCBSGTZCP-BFLSOPEQSA-N
XLogP0.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate?
The IUPAC name of ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate (CID 14570520) is ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate is C=C[C@H](CC(=O)OCC)[C@@H]1O[C@H](C)OC[C@H]1O.
What is the InChIKey of ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate?
The InChIKey is SNUDWXCBSGTZCP-BFLSOPEQSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-9(6-11(14)15-5-2)12-10(13)7-16-8(3)17-12/h4,8-10,12-13H,1,5-7H2,2-3H3/t8-,9-,10-,12+/m1/s1.
What are the key properties of ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate?
ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate has a molecular weight of 244.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pent-4-enoate is sourced from PubChem (CID 14570520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).