(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid

C23H30O3S — CID 70352104

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
SMILESO=C(O)CCCC/C=C\[C@H]1[C@@H](CSCC=Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H30O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h3-6,8-12,19-22H,1-2,7,13-17H2,(H,24,25)/b11-8?,12-6-/t19-,20+,21-,22+/m0/s1
InChIKeyAKZFGXIOYBCEQA-VSFUDERTSA-N
MW386.56 g/mol
LogP5.43
Rot. Bonds11

About (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid

(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid (PubChem CID 70352104) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
PubChem CID70352104
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
SMILESO=C(O)CCCC/C=C\[C@H]1[C@@H](CSCC=Cc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H30O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h3-6,8-12,19-22H,1-2,7,13-17H2,(H,24,25)/b11-8?,12-6-/t19-,20+,21-,22+/m0/s1
InChIKeyAKZFGXIOYBCEQA-VSFUDERTSA-N
XLogP5.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.43
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'}

Analyze (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid with MolForge

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Related Compounds

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-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid
CID 88783149
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469726
7-[(1R,2R,3S,4S)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54527828
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54221820
(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70535263
(Z)-7-[(1R,2R,3S,4S)-3-(but-3-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482108

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid (CID 70352104) is (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid is O=C(O)CCCC/C=C\[C@H]1[C@@H](CSCC=Cc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
The InChIKey is AKZFGXIOYBCEQA-VSFUDERTSA-N. The full InChI is InChI=1S/C23H30O3S/c24-23(25)13-7-2-1-6-12-19-20(22-15-14-21(19)26-22)17-27-16-8-11-18-9-4-3-5-10-18/h3-6,8-12,19-22H,1-2,7,13-17H2,(H,24,25)/b11-8?,12-6-/t19-,20+,21-,22+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid has a molecular weight of 386.56 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-(3-phenylprop-2-enylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-6-enoic acid is sourced from PubChem (CID 70352104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).