(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid

C13H22O5 — CID 11032567

IUPAC(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid
SMILESC[C@H](O)CC[C@@H](/C=C/C(=O)O)OC1CCCCO1
InChIInChI=1S/C13H22O5/c1-10(14)5-6-11(7-8-12(15)16)18-13-4-2-3-9-17-13/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16)/b8-7+/t10-,11-,13?/m0/s1
InChIKeyMFRYNGVEMFMTPV-BFXDQJSCSA-N
MW258.31 g/mol
LogP1.70
Rot. Bonds7

About (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid

(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid (PubChem CID 11032567) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid.

Molecular Properties

Compound Name(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid
PubChem CID11032567
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid
SMILESC[C@H](O)CC[C@@H](/C=C/C(=O)O)OC1CCCCO1
InChIInChI=1S/C13H22O5/c1-10(14)5-6-11(7-8-12(15)16)18-13-4-2-3-9-17-13/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16)/b8-7+/t10-,11-,13?/m0/s1
InChIKeyMFRYNGVEMFMTPV-BFXDQJSCSA-N
XLogP1.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2E,7R)-7-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-octenoic acid
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(2E)-7-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-heptenoic acid
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CID 10541490
(2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyocta-2,7-dienoic acid
CID 10757769
(2R)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10827337

Frequently Asked Questions

What is the IUPAC name of (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid?
The IUPAC name of (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid (CID 11032567) is (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid.
What is the SMILES notation for (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid?
The canonical SMILES for (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid is C[C@H](O)CC[C@@H](/C=C/C(=O)O)OC1CCCCO1.
What is the InChIKey of (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid?
The InChIKey is MFRYNGVEMFMTPV-BFXDQJSCSA-N. The full InChI is InChI=1S/C13H22O5/c1-10(14)5-6-11(7-8-12(15)16)18-13-4-2-3-9-17-13/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16)/b8-7+/t10-,11-,13?/m0/s1.
What are the key properties of (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid?
(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid is sourced from PubChem (CID 11032567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).