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

C22H40O3 — CID 54032875

IUPAC7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H40O3/c1-4-5-6-10-15-24-16-19-18(20-12-13-21(19)25-20)11-8-7-9-14-22(2,3)17-23/h7-8,18-21,23H,4-6,9-17H2,1-3H3/t18-,19+,20-,21+/m0/s1
InChIKeyLGVZGVHFSSCACL-JSXRDJHFSA-N
MW352.56 g/mol
LogP5.12
Rot. Bonds13

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

7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol (PubChem CID 54032875) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
PubChem CID54032875
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
SMILESCCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)CO)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H40O3/c1-4-5-6-10-15-24-16-19-18(20-12-13-21(19)25-20)11-8-7-9-14-22(2,3)17-23/h7-8,18-21,23H,4-6,9-17H2,1-3H3/t18-,19+,20-,21+/m0/s1
InChIKeyLGVZGVHFSSCACL-JSXRDJHFSA-N
XLogP5.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.12
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]-2,2-dimethylhept-5-en-1-ol?
The IUPAC name of 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol (CID 54032875) is 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-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]-2,2-dimethylhept-5-en-1-ol?
The canonical SMILES for 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol is CCCCCCOC[C@@H]1[C@H](CC=CCCC(C)(C)CO)[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]-2,2-dimethylhept-5-en-1-ol?
The InChIKey is LGVZGVHFSSCACL-JSXRDJHFSA-N. The full InChI is InChI=1S/C22H40O3/c1-4-5-6-10-15-24-16-19-18(20-12-13-21(19)25-20)11-8-7-9-14-22(2,3)17-23/h7-8,18-21,23H,4-6,9-17H2,1-3H3/t18-,19+,20-,21+/m0/s1.
What are the key properties of 7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol?
7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol has a molecular weight of 352.56 g/mol, XLogP of 5.12, 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]-2,2-dimethylhept-5-en-1-ol is sourced from PubChem (CID 54032875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).