methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate

C15H24O5 — CID 10978968

IUPACmethyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate
SMILESC=C(COC1CCCCO1)C[C@@H](C[C@H]1CO1)C(=O)OC
InChIInChI=1S/C15H24O5/c1-11(9-20-14-5-3-4-6-18-14)7-12(15(16)17-2)8-13-10-19-13/h12-14H,1,3-10H2,2H3/t12-,13-,14?/m0/s1
InChIKeyQBBLGAWISZHNAE-RFHHWMCGSA-N
MW284.35 g/mol
LogP2.05
Rot. Bonds8

About methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate

methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate (PubChem CID 10978968) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate
PubChem CID10978968
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate
SMILESC=C(COC1CCCCO1)C[C@@H](C[C@H]1CO1)C(=O)OC
InChIInChI=1S/C15H24O5/c1-11(9-20-14-5-3-4-6-18-14)7-12(15(16)17-2)8-13-10-19-13/h12-14H,1,3-10H2,2H3/t12-,13-,14?/m0/s1
InChIKeyQBBLGAWISZHNAE-RFHHWMCGSA-N
XLogP2.05
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate?
The IUPAC name of methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate (CID 10978968) is methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate is C=C(COC1CCCCO1)C[C@@H](C[C@H]1CO1)C(=O)OC.
What is the InChIKey of methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate?
The InChIKey is QBBLGAWISZHNAE-RFHHWMCGSA-N. The full InChI is InChI=1S/C15H24O5/c1-11(9-20-14-5-3-4-6-18-14)7-12(15(16)17-2)8-13-10-19-13/h12-14H,1,3-10H2,2H3/t12-,13-,14?/m0/s1.
What are the key properties of methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate?
methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate has a molecular weight of 284.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(oxan-2-yloxymethyl)-2-[[(2S)-oxiran-2-yl]methyl]pent-4-enoate is sourced from PubChem (CID 10978968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).