[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate

C27H34O5 — CID 134931096

IUPAC[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
SMILESCCC/C=C/CC1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H34O5/c1-3-4-5-12-17-24-26(30-18-22-13-8-6-9-14-22)27(25(32-24)20-29-21(2)28)31-19-23-15-10-7-11-16-23/h5-16,24-27H,3-4,17-20H2,1-2H3/b12-5+/t24?,25-,26+,27-/m1/s1
InChIKeyDXZPPZRMRAVHJR-ZUNOEALMSA-N
MW438.56 g/mol
LogP5.23
Rot. Bonds12

About [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate

[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate (PubChem CID 134931096) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
PubChem CID134931096
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
SMILESCCC/C=C/CC1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H34O5/c1-3-4-5-12-17-24-26(30-18-22-13-8-6-9-14-22)27(25(32-24)20-29-21(2)28)31-19-23-15-10-7-11-16-23/h5-16,24-27H,3-4,17-20H2,1-2H3/b12-5+/t24?,25-,26+,27-/m1/s1
InChIKeyDXZPPZRMRAVHJR-ZUNOEALMSA-N
XLogP5.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate (CID 134931096) is [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate is CCC/C=C/CC1O[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate?
The InChIKey is DXZPPZRMRAVHJR-ZUNOEALMSA-N. The full InChI is InChI=1S/C27H34O5/c1-3-4-5-12-17-24-26(30-18-22-13-8-6-9-14-22)27(25(32-24)20-29-21(2)28)31-19-23-15-10-7-11-16-23/h5-16,24-27H,3-4,17-20H2,1-2H3/b12-5+/t24?,25-,26+,27-/m1/s1.
What are the key properties of [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate?
[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate has a molecular weight of 438.56 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 134931096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).