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

C18H32O3 — CID 54392417

IUPAC5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol
SMILESCCCCCCOC[C@H]1[C@@H](CC=CCCO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H32O3/c1-2-3-4-8-13-20-14-16-15(9-6-5-7-12-19)17-10-11-18(16)21-17/h5-6,15-19H,2-4,7-14H2,1H3/t15-,16+,17-,18+/m1/s1
InChIKeyVHPCFULUNQEHQC-XDNAFOTISA-N
MW296.45 g/mol
LogP3.71
Rot. Bonds11

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

5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol (PubChem CID 54392417) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol.

Molecular Properties

Compound Name5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol
PubChem CID54392417
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol
SMILESCCCCCCOC[C@H]1[C@@H](CC=CCCO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C18H32O3/c1-2-3-4-8-13-20-14-16-15(9-6-5-7-12-19)17-10-11-18(16)21-17/h5-6,15-19H,2-4,7-14H2,1H3/t15-,16+,17-,18+/m1/s1
InChIKeyVHPCFULUNQEHQC-XDNAFOTISA-N
XLogP3.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.71
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 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol?
The IUPAC name of 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol (CID 54392417) is 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol.
What is the SMILES notation for 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol?
The canonical SMILES for 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol is CCCCCCOC[C@H]1[C@@H](CC=CCCO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol?
The InChIKey is VHPCFULUNQEHQC-XDNAFOTISA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-8-13-20-14-16-15(9-6-5-7-12-19)17-10-11-18(16)21-17/h5-6,15-19H,2-4,7-14H2,1H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol?
5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol has a molecular weight of 296.45 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-en-1-ol is sourced from PubChem (CID 54392417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).