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

C18H31NO3 — CID 70411698

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCN[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H31NO3/c1-2-3-8-13-19-18-14(15-11-12-16(18)22-15)9-6-4-5-7-10-17(20)21/h4,6,14-16,18-19H,2-3,5,7-13H2,1H3,(H,20,21)/b6-4-/t14-,15+,16-,18+/m0/s1
InChIKeyGZACZSJICQYBMO-ULMDHVHLSA-N
MW309.45 g/mol
LogP3.51
Rot. Bonds11

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

(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70411698) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70411698
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCN[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H31NO3/c1-2-3-8-13-19-18-14(15-11-12-16(18)22-15)9-6-4-5-7-10-17(20)21/h4,6,14-16,18-19H,2-3,5,7-13H2,1H3,(H,20,21)/b6-4-/t14-,15+,16-,18+/m0/s1
InChIKeyGZACZSJICQYBMO-ULMDHVHLSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-(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,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,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(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,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70514984
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
7-[(1R,2R,3S,4S)-3-[2-[[2-(ethylamino)-2-oxoacetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54227821
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(1S,2R,3R,4R)-3-(6-carboxyhex-2-enyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54300020

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70411698) is (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-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-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCN[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,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is GZACZSJICQYBMO-ULMDHVHLSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-8-13-19-18-14(15-11-12-16(18)22-15)9-6-4-5-7-10-17(20)21/h4,6,14-16,18-19H,2-3,5,7-13H2,1H3,(H,20,21)/b6-4-/t14-,15+,16-,18+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 309.45 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70411698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).