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

C24H35NO3S — CID 70487268

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](CCSCCCNc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H35NO3S/c26-24(27)12-7-2-1-6-11-20-21(23-14-13-22(20)28-23)15-18-29-17-8-16-25-19-9-4-3-5-10-19/h1,3-6,9-10,20-23,25H,2,7-8,11-18H2,(H,26,27)/b6-1-/t20-,21-,22-,23+/m1/s1
InChIKeyVYIXMDOBYBXOGT-SJIVUJEVSA-N
MW417.62 g/mol
LogP5.61
Rot. Bonds14

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

(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70487268) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70487268
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](CCSCCCNc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H35NO3S/c26-24(27)12-7-2-1-6-11-20-21(23-14-13-22(20)28-23)15-18-29-17-8-16-25-19-9-4-3-5-10-19/h1,3-6,9-10,20-23,25H,2,7-8,11-18H2,(H,26,27)/b6-1-/t20-,21-,22-,23+/m1/s1
InChIKeyVYIXMDOBYBXOGT-SJIVUJEVSA-N
XLogP5.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
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-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
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-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
(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,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
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,3R,4S)-3-[2-(benzenesulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509773
(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54531769
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70487268) is (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](CCSCCCNc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is VYIXMDOBYBXOGT-SJIVUJEVSA-N. The full InChI is InChI=1S/C24H35NO3S/c26-24(27)12-7-2-1-6-11-20-21(23-14-13-22(20)28-23)15-18-29-17-8-16-25-19-9-4-3-5-10-19/h1,3-6,9-10,20-23,25H,2,7-8,11-18H2,(H,26,27)/b6-1-/t20-,21-,22-,23+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 417.62 g/mol, XLogP of 5.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70487268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).