(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C18H28O3S — CID 70482108

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESC=CCCSC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H28O3S/c1-2-3-12-22-13-15-14(16-10-11-17(15)21-16)8-6-4-5-7-9-18(19)20/h2,4,6,14-17H,1,3,5,7-13H2,(H,19,20)/b6-4-/t14-,15+,16-,17+/m1/s1
InChIKeyQKGNLXOBZKUVAA-IDHOSRKCSA-N
MW324.49 g/mol
LogP4.29
Rot. Bonds11

About (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70482108) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70482108
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESC=CCCSC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H28O3S/c1-2-3-12-22-13-15-14(16-10-11-17(15)21-16)8-6-4-5-7-9-18(19)20/h2,4,6,14-17H,1,3,5,7-13H2,(H,19,20)/b6-4-/t14-,15+,16-,17+/m1/s1
InChIKeyQKGNLXOBZKUVAA-IDHOSRKCSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1R,2S,3R,4S)-3-pent-4-enylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469593
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
(Z)-7-[(1R,2R,3S,4S)-3-(2-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(Z)-7-[(1R,2S,3S,4S)-3-prop-2-enoxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469602
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
7-[(1R,2R,3S,4S)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54527828

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70482108) is (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is C=CCCSC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is QKGNLXOBZKUVAA-IDHOSRKCSA-N. The full InChI is InChI=1S/C18H28O3S/c1-2-3-12-22-13-15-14(16-10-11-17(15)21-16)8-6-4-5-7-9-18(19)20/h2,4,6,14-17H,1,3,5,7-13H2,(H,19,20)/b6-4-/t14-,15+,16-,17+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 324.49 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70482108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).