[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate

C23H32O5 — CID 11452052

IUPAC[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate
SMILESCC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@H](C/C=C\CO)OC(C)=O)O1
InChIInChI=1S/C23H32O5/c1-3-20(26-17-19-11-5-4-6-12-19)21-13-7-8-14-23(28-21)22(27-18(2)25)15-9-10-16-24/h4-12,20-24H,3,13-17H2,1-2H3/b10-9-/t20-,21+,22-,23+/m0/s1
InChIKeyMNGRWXQIRZACSM-OTQUJACUSA-N
MW388.50 g/mol
LogP3.96
Rot. Bonds10

About [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate

[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate (PubChem CID 11452052) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate.

Molecular Properties

Compound Name[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate
PubChem CID11452052
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate
SMILESCC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@H](C/C=C\CO)OC(C)=O)O1
InChIInChI=1S/C23H32O5/c1-3-20(26-17-19-11-5-4-6-12-19)21-13-7-8-14-23(28-21)22(27-18(2)25)15-9-10-16-24/h4-12,20-24H,3,13-17H2,1-2H3/b10-9-/t20-,21+,22-,23+/m0/s1
InChIKeyMNGRWXQIRZACSM-OTQUJACUSA-N
XLogP3.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate with MolForge

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Related Compounds

(1S)-5-(oxan-2-yloxy)-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-yn-1-ol
CID 11475880
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
(2R,3R,5R)-5-[(1R)-1-phenylmethoxypropyl]-2-prop-2-enyloxolan-3-ol
CID 130262553
(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
(2R)-2-[(1R)-1-phenylmethoxypropyl]-2,3-dihydro-1H-pyridin-6-one
CID 24905698
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958

Frequently Asked Questions

What is the IUPAC name of [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate?
The IUPAC name of [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate (CID 11452052) is [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate.
What is the SMILES notation for [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate?
The canonical SMILES for [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate is CC[C@H](OCc1ccccc1)[C@H]1CC=CC[C@H]([C@H](C/C=C\CO)OC(C)=O)O1.
What is the InChIKey of [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate?
The InChIKey is MNGRWXQIRZACSM-OTQUJACUSA-N. The full InChI is InChI=1S/C23H32O5/c1-3-20(26-17-19-11-5-4-6-12-19)21-13-7-8-14-23(28-21)22(27-18(2)25)15-9-10-16-24/h4-12,20-24H,3,13-17H2,1-2H3/b10-9-/t20-,21+,22-,23+/m0/s1.
What are the key properties of [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate?
[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate has a molecular weight of 388.50 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate is sourced from PubChem (CID 11452052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).