(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol

C21H30O4 — CID 56993061

IUPAC(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol
SMILESCCOCC=C[C@H](O)[C@@H]1[C@@H]2CCC(O2)[C@@H]1CCC(O)c1ccccc1
InChIInChI=1S/C21H30O4/c1-2-24-14-6-9-18(23)21-16(19-12-13-20(21)25-19)10-11-17(22)15-7-4-3-5-8-15/h3-9,16-23H,2,10-14H2,1H3/t16-,17?,18-,19?,20-,21+/m0/s1
InChIKeyXADUXTILZAUFCS-XUCURAPOSA-N
MW346.47 g/mol
LogP3.25
Rot. Bonds9

About (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol

(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol (PubChem CID 56993061) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol
PubChem CID56993061
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol
SMILESCCOCC=C[C@H](O)[C@@H]1[C@@H]2CCC(O2)[C@@H]1CCC(O)c1ccccc1
InChIInChI=1S/C21H30O4/c1-2-24-14-6-9-18(23)21-16(19-12-13-20(21)25-19)10-11-17(22)15-7-4-3-5-8-15/h3-9,16-23H,2,10-14H2,1H3/t16-,17?,18-,19?,20-,21+/m0/s1
InChIKeyXADUXTILZAUFCS-XUCURAPOSA-N
XLogP3.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol?
The IUPAC name of (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol (CID 56993061) is (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol?
The canonical SMILES for (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol is CCOCC=C[C@H](O)[C@@H]1[C@@H]2CCC(O2)[C@@H]1CCC(O)c1ccccc1.
What is the InChIKey of (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol?
The InChIKey is XADUXTILZAUFCS-XUCURAPOSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-24-14-6-9-18(23)21-16(19-12-13-20(21)25-19)10-11-17(22)15-7-4-3-5-8-15/h3-9,16-23H,2,10-14H2,1H3/t16-,17?,18-,19?,20-,21+/m0/s1.
What are the key properties of (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol?
(1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol has a molecular weight of 346.47 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-ethoxy-1-[(1S,2R,3R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 56993061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).