7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol

C20H36O3 — CID 54270121

IUPAC7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCCCO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H36O3/c1-2-3-4-10-15-22-16-18-17(19-12-13-20(18)23-19)11-8-6-5-7-9-14-21/h6,8,17-21H,2-5,7,9-16H2,1H3/t17-,18+,19-,20+/m0/s1
InChIKeyRJNKMZRKSWJCDV-ZGXWSNOMSA-N
MW324.51 g/mol
LogP4.49
Rot. Bonds13

About 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol

7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol (PubChem CID 54270121) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol.

Molecular Properties

Compound Name7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
PubChem CID54270121
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCCCO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H36O3/c1-2-3-4-10-15-22-16-18-17(19-12-13-20(18)23-19)11-8-6-5-7-9-14-21/h6,8,17-21H,2-5,7,9-16H2,1H3/t17-,18+,19-,20+/m0/s1
InChIKeyRJNKMZRKSWJCDV-ZGXWSNOMSA-N
XLogP4.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The IUPAC name of 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol (CID 54270121) is 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol.
What is the SMILES notation for 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The canonical SMILES for 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol is CCCCCCOC[C@@H]1[C@H](CC=CCCCCO)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
The InChIKey is RJNKMZRKSWJCDV-ZGXWSNOMSA-N. The full InChI is InChI=1S/C20H36O3/c1-2-3-4-10-15-22-16-18-17(19-12-13-20(18)23-19)11-8-6-5-7-9-14-21/h6,8,17-21H,2-5,7,9-16H2,1H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol?
7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol has a molecular weight of 324.51 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol is sourced from PubChem (CID 54270121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).