(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one

C17H20O4 — CID 101209179

IUPAC(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC=CC[C@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20O4/c1-2-6-13-9-17(19)10-14(21-16(17)18)15(13)20-11-12-7-4-3-5-8-12/h2-5,7-8,13-15,19H,1,6,9-11H2/t13-,14+,15+,17-/m0/s1
InChIKeyCZDHKOIPOWIBGA-HWMZRRJGSA-N
MW288.34 g/mol
LogP2.21
Rot. Bonds5

About (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one

(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 101209179) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID101209179
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC=CC[C@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H20O4/c1-2-6-13-9-17(19)10-14(21-16(17)18)15(13)20-11-12-7-4-3-5-8-12/h2-5,7-8,13-15,19H,1,6,9-11H2/t13-,14+,15+,17-/m0/s1
InChIKeyCZDHKOIPOWIBGA-HWMZRRJGSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 11035068
[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
(2S,3S,4R,5S)-2-ethenyl-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
CID 101055256
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 11202176
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
(3R,4R,5R,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 100977031

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one (CID 101209179) is (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one is C=CC[C@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is CZDHKOIPOWIBGA-HWMZRRJGSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-6-13-9-17(19)10-14(21-16(17)18)15(13)20-11-12-7-4-3-5-8-12/h2-5,7-8,13-15,19H,1,6,9-11H2/t13-,14+,15+,17-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one?
(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 288.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 101209179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).