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

C19H33NO3 — CID 54276704

IUPAC7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCCN[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H33NO3/c1-2-3-4-9-14-20-19-15(16-12-13-17(19)23-16)10-7-5-6-8-11-18(21)22/h5,7,15-17,19-20H,2-4,6,8-14H2,1H3,(H,21,22)/t15-,16+,17-,19-/m0/s1
InChIKeyRNXGZSLYLCYTPU-ZMMAXQRCSA-N
MW323.48 g/mol
LogP3.90
Rot. Bonds12

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

7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54276704) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54276704
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCCN[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H33NO3/c1-2-3-4-9-14-20-19-15(16-12-13-17(19)23-16)10-7-5-6-8-11-18(21)22/h5,7,15-17,19-20H,2-4,6,8-14H2,1H3,(H,21,22)/t15-,16+,17-,19-/m0/s1
InChIKeyRNXGZSLYLCYTPU-ZMMAXQRCSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.90
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
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
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,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(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,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(Z)-7-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676
(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
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-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54276704) is 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCCN[C@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is RNXGZSLYLCYTPU-ZMMAXQRCSA-N. The full InChI is InChI=1S/C19H33NO3/c1-2-3-4-9-14-20-19-15(16-12-13-17(19)23-16)10-7-5-6-8-11-18(21)22/h5,7,15-17,19-20H,2-4,6,8-14H2,1H3,(H,21,22)/t15-,16+,17-,19-/m0/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 323.48 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54276704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).