ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate

C17H28O6 — CID 155384332

IUPACethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate
SMILESC=C[C@H](CC[C@H]1O[C@@H]1C(=O)OCC)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C
InChIInChI=1S/C17H28O6/c1-5-12(7-8-14-15(23-14)16(19)20-6-2)22-17-10(3)9-13(18)11(4)21-17/h5,10-15,17-18H,1,6-9H2,2-4H3/t10-,11+,12-,13-,14-,15+,17+/m1/s1
InChIKeyJLJZDMRHFWFVML-MRIZRFMCSA-N
MW328.41 g/mol
LogP1.80
Rot. Bonds8

About ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate

ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate (PubChem CID 155384332) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate
PubChem CID155384332
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Nameethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate
SMILESC=C[C@H](CC[C@H]1O[C@@H]1C(=O)OCC)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C
InChIInChI=1S/C17H28O6/c1-5-12(7-8-14-15(23-14)16(19)20-6-2)22-17-10(3)9-13(18)11(4)21-17/h5,10-15,17-18H,1,6-9H2,2-4H3/t10-,11+,12-,13-,14-,15+,17+/m1/s1
InChIKeyJLJZDMRHFWFVML-MRIZRFMCSA-N
XLogP1.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate (CID 155384332) is ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate is C=C[C@H](CC[C@H]1O[C@@H]1C(=O)OCC)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1C.
What is the InChIKey of ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate?
The InChIKey is JLJZDMRHFWFVML-MRIZRFMCSA-N. The full InChI is InChI=1S/C17H28O6/c1-5-12(7-8-14-15(23-14)16(19)20-6-2)22-17-10(3)9-13(18)11(4)21-17/h5,10-15,17-18H,1,6-9H2,2-4H3/t10-,11+,12-,13-,14-,15+,17+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate?
ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(3S)-3-[(2R,3R,5R,6S)-5-hydroxy-3,6-dimethyloxan-2-yl]oxypent-4-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 155384332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).