1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol

C22H34N4O2 — CID 54123781

IUPAC1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol
SMILESOC(C=C[C@@H]1[C@@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2)C1CCCCC1
InChIInChI=1S/C22H34N4O2/c27-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)28-20)10-6-1-2-7-11-22-23-25-26-24-22/h1,6,12-13,16-21,27H,2-5,7-11,14-15H2,(H,23,24,25,26)/t17-,18-,19?,20+,21-/m1/s1
InChIKeyNPOAGZQZSDGONY-MEYGQTPLSA-N
MW386.54 g/mol
LogP3.76
Rot. Bonds9

About 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol

1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol (PubChem CID 54123781) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol
PubChem CID54123781
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol
SMILESOC(C=C[C@@H]1[C@@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2)C1CCCCC1
InChIInChI=1S/C22H34N4O2/c27-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)28-20)10-6-1-2-7-11-22-23-25-26-24-22/h1,6,12-13,16-21,27H,2-5,7-11,14-15H2,(H,23,24,25,26)/t17-,18-,19?,20+,21-/m1/s1
InChIKeyNPOAGZQZSDGONY-MEYGQTPLSA-N
XLogP3.76
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol?
The IUPAC name of 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol (CID 54123781) is 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol?
The canonical SMILES for 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol is OC(C=C[C@@H]1[C@@H](CC=CCCCc2nn[nH]n2)[C@@H]2CC[C@H]1O2)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol?
The InChIKey is NPOAGZQZSDGONY-MEYGQTPLSA-N. The full InChI is InChI=1S/C22H34N4O2/c27-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)28-20)10-6-1-2-7-11-22-23-25-26-24-22/h1,6,12-13,16-21,27H,2-5,7-11,14-15H2,(H,23,24,25,26)/t17-,18-,19?,20+,21-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol?
1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol has a molecular weight of 386.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1R,2R,3R,4S)-3-[6-(2H-tetrazol-5-yl)hex-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 54123781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).