ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate

C19H32O7 — CID 11728420

IUPACethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13-,14-,15-,17+,18-,19-/m0/s1
InChIKeyKVSTXNJARPQHCO-ALDWRELFSA-N
MW372.46 g/mol
LogP0.80
Rot. Bonds8

About ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate

ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate (PubChem CID 11728420) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate
PubChem CID11728420
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Nameethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13-,14-,15-,17+,18-,19-/m0/s1
InChIKeyKVSTXNJARPQHCO-ALDWRELFSA-N
XLogP0.80
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate (CID 11728420) is ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate is CCOC(=O)/C=C(\C)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is KVSTXNJARPQHCO-ALDWRELFSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13-,14-,15-,17+,18-,19-/m0/s1.
What are the key properties of ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate?
ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 372.46 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 11728420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).