[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate

C36H42O9 — CID 23244417

IUPAC[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate
SMILESC=CC(C(COC(C)=O)OC(C)=O)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H42O9/c1-5-30(31(44-26(3)38)24-40-25(2)37)32-33(41-21-27-15-9-6-10-16-27)34(42-22-28-17-11-7-12-18-28)35(36(39-4)45-32)43-23-29-19-13-8-14-20-29/h5-20,30-36H,1,21-24H2,2-4H3/t30?,31?,32-,33-,34+,35+,36+/m1/s1
InChIKeyXFELAPUPOPPABZ-CQWSQMQPSA-N
MW618.72 g/mol
LogP5.41
Rot. Bonds16

About [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate

[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate (PubChem CID 23244417) has the molecular formula C36H42O9 and a molecular weight of 618.72 g/mol. Its IUPAC name is [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate
PubChem CID23244417
Molecular FormulaC36H42O9
Molecular Weight618.72 g/mol
Exact Mass618.28
IUPAC Name[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate
SMILESC=CC(C(COC(C)=O)OC(C)=O)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H42O9/c1-5-30(31(44-26(3)38)24-40-25(2)37)32-33(41-21-27-15-9-6-10-16-27)34(42-22-28-17-11-7-12-18-28)35(36(39-4)45-32)43-23-29-19-13-8-14-20-29/h5-20,30-36H,1,21-24H2,2-4H3/t30?,31?,32-,33-,34+,35+,36+/m1/s1
InChIKeyXFELAPUPOPPABZ-CQWSQMQPSA-N
XLogP5.41
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate
CID 11297845
N-[hydroxy-[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 90113505
1-[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanol
CID 123779801
1-[5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 563648
(1R)-1-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 22215147
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
1-[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-yn-1-ol
CID 132597133
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
CID 102123959

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate?
The IUPAC name of [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate (CID 23244417) is [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate is C=CC(C(COC(C)=O)OC(C)=O)[C@H]1O[C@H](OC)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate?
The InChIKey is XFELAPUPOPPABZ-CQWSQMQPSA-N. The full InChI is InChI=1S/C36H42O9/c1-5-30(31(44-26(3)38)24-40-25(2)37)32-33(41-21-27-15-9-6-10-16-27)34(42-22-28-17-11-7-12-18-28)35(36(39-4)45-32)43-23-29-19-13-8-14-20-29/h5-20,30-36H,1,21-24H2,2-4H3/t30?,31?,32-,33-,34+,35+,36+/m1/s1.
What are the key properties of [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate?
[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate has a molecular weight of 618.72 g/mol, XLogP of 5.41, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate is sourced from PubChem (CID 23244417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).