methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate

C15H22O4 — CID 138980714

IUPACmethyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate
SMILESC#C[C@H](C)C[C@@H]1C[C@H](O)C[C@H](C/C=C/C(=O)OC)O1
InChIInChI=1S/C15H22O4/c1-4-11(2)8-14-10-12(16)9-13(19-14)6-5-7-15(17)18-3/h1,5,7,11-14,16H,6,8-10H2,2-3H3/b7-5+/t11-,12+,13-,14+/m0/s1
InChIKeyZJJMVIPHYSKEAJ-BIGGRHPBSA-N
MW266.34 g/mol
LogP1.67
Rot. Bonds5

About methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate

methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate (PubChem CID 138980714) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate
PubChem CID138980714
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate
SMILESC#C[C@H](C)C[C@@H]1C[C@H](O)C[C@H](C/C=C/C(=O)OC)O1
InChIInChI=1S/C15H22O4/c1-4-11(2)8-14-10-12(16)9-13(19-14)6-5-7-15(17)18-3/h1,5,7,11-14,16H,6,8-10H2,2-3H3/b7-5+/t11-,12+,13-,14+/m0/s1
InChIKeyZJJMVIPHYSKEAJ-BIGGRHPBSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

CID 9796728
CID 9796728
6-(5-hydroxy-6-methylheptyl)-5,6-dihydro-2H-pyran-2-one
CID 154631907
ethyl (E,4S,7R)-7,9-dihydroxy-4-methylnon-2-enoate
CID 56968566
tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(E,2R)-4-iodo-2-methylbut-3-enyl]oxan-2-yl]but-2-enoate
CID 132580154
(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid
CID 134949228
methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate
CID 138978492
2-(5-hydroxy-4-methylhexyl)-2H-furan-5-one
CID 58370759
2-(2,4-Dihydroxy-3,5-dimethylnon-7-enyl)-3-ethyl-2,3-dihydropyran-6-one
CID 85040251
(2R,3R)-2-[(2R,3S,4R,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 123166159
(9-Hexa-3,5-dien-2-yl-11-hydroxy-2,10,14,16,18,23,23-heptamethyl-7-oxo-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-17-yl) 2-methylbut-3-ynoate
CID 123471558
[(E)-12-(3,6-dihydro-2H-pyran-2-yl)-1,7-dihydroxy-2,11-dimethyl-9-methylidenedodec-5-en-3-yl] (Z)-but-2-enoate
CID 143024845
(2R,3R)-3-ethyl-2-[(E,2R,3R,5S)-2-hydroxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
CID 143318267

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate (CID 138980714) is methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate is C#C[C@H](C)C[C@@H]1C[C@H](O)C[C@H](C/C=C/C(=O)OC)O1.
What is the InChIKey of methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate?
The InChIKey is ZJJMVIPHYSKEAJ-BIGGRHPBSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-11(2)8-14-10-12(16)9-13(19-14)6-5-7-15(17)18-3/h1,5,7,11-14,16H,6,8-10H2,2-3H3/b7-5+/t11-,12+,13-,14+/m0/s1.
What are the key properties of methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate?
methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methylbut-3-ynyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 138980714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).