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

C23H35F2NO5 — CID 70426947

IUPAC(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=O)CCC(=O)NC[C@H]1[C@@H](C/C=C\CCC(F)(F)C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H35F2NO5/c1-2-3-5-8-16(27)10-13-21(28)26-15-18-17(19-11-12-20(18)31-19)9-6-4-7-14-23(24,25)22(29)30/h4,6,17-20H,2-3,5,7-15H2,1H3,(H,26,28)(H,29,30)/b6-4-/t17-,18+,19-,20+/m1/s1
InChIKeyKXVRXQLXUNQABH-DSEQFTDHSA-N
MW443.53 g/mol
LogP4.27
Rot. Bonds15

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

(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70426947) has the molecular formula C23H35F2NO5 and a molecular weight of 443.53 g/mol. Its IUPAC name is (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70426947
Molecular FormulaC23H35F2NO5
Molecular Weight443.53 g/mol
Exact Mass443.25
IUPAC Name(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(=O)CCC(=O)NC[C@H]1[C@@H](C/C=C\CCC(F)(F)C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H35F2NO5/c1-2-3-5-8-16(27)10-13-21(28)26-15-18-17(19-11-12-20(18)31-19)9-6-4-7-14-23(24,25)22(29)30/h4,6,17-20H,2-3,5,7-15H2,1H3,(H,26,28)(H,29,30)/b6-4-/t17-,18+,19-,20+/m1/s1
InChIKeyKXVRXQLXUNQABH-DSEQFTDHSA-N
XLogP4.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.27
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'}

Analyze (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

N-[2-[[(1R,2S,3S,4S)-3-(8-chloro-7-oxooct-2-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methylamino]-2-oxoethyl]hexanamide
CID 57221783
(Z,2R)-7-[(1R,3R,4S)-3-[[[2-(hexanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyhept-5-enoic acid
CID 70433581
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(hexanoylamino)-2-methylpropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834044
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
2,2-difluoro-15-oxoicosa-5,8,11-trienoic acid
CID 90931252
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-(butylcarbamoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67834062
N'-[[(1S,2R,3R,4R)-3-[(Z)-7-[hydroxy(methyl)amino]-7-oxohept-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-N-pentylpropanediamide
CID 88655187
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
(Z)-7-[(1R,2R,3R,4S)-3-[[2-(hexanethioylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88662239

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70426947) is (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(=O)CCC(=O)NC[C@H]1[C@@H](C/C=C\CCC(F)(F)C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is KXVRXQLXUNQABH-DSEQFTDHSA-N. The full InChI is InChI=1S/C23H35F2NO5/c1-2-3-5-8-16(27)10-13-21(28)26-15-18-17(19-11-12-20(18)31-19)9-6-4-7-14-23(24,25)22(29)30/h4,6,17-20H,2-3,5,7-15H2,1H3,(H,26,28)(H,29,30)/b6-4-/t17-,18+,19-,20+/m1/s1.
What are the key properties of (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 443.53 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70426947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).