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

C23H41NO4 — CID 70514984

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC(O)CNCCCC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H41NO4/c1-2-3-10-18(25)17-24-16-9-8-12-20-19(21-14-15-22(20)28-21)11-6-4-5-7-13-23(26)27/h4,6,18-22,24-25H,2-3,5,7-17H2,1H3,(H,26,27)/b6-4-/t18?,19-,20+,21-,22+/m1/s1
InChIKeyXPYJXKAVHCPXFR-DBFFUHTRSA-N
MW395.58 g/mol
LogP4.29
Rot. Bonds16

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

(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70514984) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70514984
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC(O)CNCCCC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H41NO4/c1-2-3-10-18(25)17-24-16-9-8-12-20-19(21-14-15-22(20)28-21)11-6-4-5-7-13-23(26)27/h4,6,18-22,24-25H,2-3,5,7-17H2,1H3,(H,26,27)/b6-4-/t18?,19-,20+,21-,22+/m1/s1
InChIKeyXPYJXKAVHCPXFR-DBFFUHTRSA-N
XLogP4.29
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.29
H-Bond Donors ≤ 53
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)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88703912
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
(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-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961
7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54276704
(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,3S,4S)-3-[4-(butylcarbamothioyloxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88703109
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70514984) is (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-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-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCC(O)CNCCCC[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-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is XPYJXKAVHCPXFR-DBFFUHTRSA-N. The full InChI is InChI=1S/C23H41NO4/c1-2-3-10-18(25)17-24-16-9-8-12-20-19(21-14-15-22(20)28-21)11-6-4-5-7-13-23(26)27/h4,6,18-22,24-25H,2-3,5,7-17H2,1H3,(H,26,27)/b6-4-/t18?,19-,20+,21-,22+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 395.58 g/mol, XLogP of 4.29, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70514984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).