ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

C18H32O6 — CID 44563938

IUPACethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESCCCCCC[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCC)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32O6/c1-4-6-7-8-9-13-11-24-18(17(22)16(13)21)15(20)12(3)10-14(19)23-5-2/h10,13,15-18,20-22H,4-9,11H2,1-3H3/b12-10+/t13-,15+,16+,17+,18-/m0/s1
InChIKeyNMPWBXRUHJXSDQ-VPYNLIENSA-N
MW344.45 g/mol
LogP1.56
Rot. Bonds9

About ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate

ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (PubChem CID 44563938) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
PubChem CID44563938
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Nameethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILESCCCCCC[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCC)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32O6/c1-4-6-7-8-9-13-11-24-18(17(22)16(13)21)15(20)12(3)10-14(19)23-5-2/h10,13,15-18,20-22H,4-9,11H2,1-3H3/b12-10+/t13-,15+,16+,17+,18-/m0/s1
InChIKeyNMPWBXRUHJXSDQ-VPYNLIENSA-N
XLogP1.56
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate (CID 44563938) is ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is CCCCCC[C@H]1CO[C@@H]([C@H](O)/C(C)=C/C(=O)OCC)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
The InChIKey is NMPWBXRUHJXSDQ-VPYNLIENSA-N. The full InChI is InChI=1S/C18H32O6/c1-4-6-7-8-9-13-11-24-18(17(22)16(13)21)15(20)12(3)10-14(19)23-5-2/h10,13,15-18,20-22H,4-9,11H2,1-3H3/b12-10+/t13-,15+,16+,17+,18-/m0/s1.
What are the key properties of ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate?
ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate has a molecular weight of 344.45 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(2S,3R,4R,5S)-5-hexyl-3,4-dihydroxyoxan-2-yl]-4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 44563938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).