(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane

C23H40O4 — CID 54523522

IUPAC(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCCOC[C@H]1C(CC=CCCO[C@H]2CCCCO2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H40O4/c1-2-3-4-8-15-24-18-20-19(21-13-14-22(20)27-21)11-6-5-9-16-25-23-12-7-10-17-26-23/h5-6,19-23H,2-4,7-18H2,1H3/t19?,20-,21+,22-,23+/m0/s1
InChIKeyYRNARCMMBJNSGW-ARHMPVJQSA-N
MW380.57 g/mol
LogP5.26
Rot. Bonds13

About (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane (PubChem CID 54523522) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
PubChem CID54523522
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
SMILESCCCCCCOC[C@H]1C(CC=CCCO[C@H]2CCCCO2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H40O4/c1-2-3-4-8-15-24-18-20-19(21-13-14-22(20)27-21)11-6-5-9-16-25-23-12-7-10-17-26-23/h5-6,19-23H,2-4,7-18H2,1H3/t19?,20-,21+,22-,23+/m0/s1
InChIKeyYRNARCMMBJNSGW-ARHMPVJQSA-N
XLogP5.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-dec-3-enoxy]oxane
CID 15649194
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
CID 10384295
2-octacosoxyoxane
CID 11214102
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
2-[(3Z,5E)-nona-3,5-dienoxy]oxane
CID 177457132
4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
CID 70432031
(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 54243285
2-[4-[(2S,3S)-3-[(Z)-tetradec-1-enyl]oxiran-2-yl]butoxy]oxane
CID 88665094
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane (CID 54523522) is (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane is CCCCCCOC[C@H]1C(CC=CCCO[C@H]2CCCCO2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is YRNARCMMBJNSGW-ARHMPVJQSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-8-15-24-18-20-19(21-13-14-22(20)27-21)11-6-5-9-16-25-23-12-7-10-17-26-23/h5-6,19-23H,2-4,7-18H2,1H3/t19?,20-,21+,22-,23+/m0/s1.
What are the key properties of (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 380.57 g/mol, XLogP of 5.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 54523522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).