(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C26H47NO4 — CID 70879758

IUPAC(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C26H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-25(28)23-21-18-19-22(31-21)24(23)26(29)30/h21-24H,2-20H2,1H3,(H,27,28)(H,29,30)/t21-,22+,23?,24?/m1/s1
InChIKeyXGZQFSUKJLHTHD-CZKGODDJSA-N
MW437.67 g/mol
LogP6.24
Rot. Bonds19

About (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 70879758) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID70879758
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Name(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C26H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-25(28)23-21-18-19-22(31-21)24(23)26(29)30/h21-24H,2-20H2,1H3,(H,27,28)(H,29,30)/t21-,22+,23?,24?/m1/s1
InChIKeyXGZQFSUKJLHTHD-CZKGODDJSA-N
XLogP6.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
(1S,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100705260
(1R,2S,3S,4R)-3-(decylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719047
(1S,2R,3S,4R)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40537748
(1R,2R,3S,4S)-3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100709142
(1R,2S,3S,4R)-3-(2-methylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 50903587
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-(2-oxoethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 89326094
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719753

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 70879758) is (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XGZQFSUKJLHTHD-CZKGODDJSA-N. The full InChI is InChI=1S/C26H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-25(28)23-21-18-19-22(31-21)24(23)26(29)30/h21-24H,2-20H2,1H3,(H,27,28)(H,29,30)/t21-,22+,23?,24?/m1/s1.
What are the key properties of (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 437.67 g/mol, XLogP of 6.24, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(octadecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 70879758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).