methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate

C15H24O4 — CID 13240967

IUPACmethyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@H](CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H24O4/c1-18-15(17)7-5-3-2-4-6-11-12(10-16)14-9-8-13(11)19-14/h2,4,11-14,16H,3,5-10H2,1H3/b4-2-/t11-,12+,13-,14+/m1/s1
InChIKeyUPQBIDVBPDGLHJ-UXWICOTKSA-N
MW268.35 g/mol
LogP2.06
Rot. Bonds7

About methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate (PubChem CID 13240967) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
PubChem CID13240967
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@H](CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C15H24O4/c1-18-15(17)7-5-3-2-4-6-11-12(10-16)14-9-8-13(11)19-14/h2,4,11-14,16H,3,5-10H2,1H3/b4-2-/t11-,12+,13-,14+/m1/s1
InChIKeyUPQBIDVBPDGLHJ-UXWICOTKSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
methyl (Z)-7-[(1R,2S)-3-fluoro-2-(hydroxymethyl)-5-phosphanyloxycyclopentyl]hept-5-enoate
CID 59878818
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
methyl (Z)-7-(4-formyl-2-methyl-1,3-dioxan-5-yl)hept-5-enoate
CID 86743981
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate (CID 13240967) is methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@H](CO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate?
The InChIKey is UPQBIDVBPDGLHJ-UXWICOTKSA-N. The full InChI is InChI=1S/C15H24O4/c1-18-15(17)7-5-3-2-4-6-11-12(10-16)14-9-8-13(11)19-14/h2,4,11-14,16H,3,5-10H2,1H3/b4-2-/t11-,12+,13-,14+/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate has a molecular weight of 268.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate is sourced from PubChem (CID 13240967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).