[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C26H30O7 — CID 86715435

IUPAC[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESC=C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30O7/c1-4-22-24(30-15-20-11-7-5-8-12-20)23(17-29-18(2)27)33-26(32-19(3)28)25(22)31-16-21-13-9-6-10-14-21/h4-14,22-26H,1,15-17H2,2-3H3/t22-,23+,24-,25-,26-/m0/s1
InChIKeyRRBOWQVFPZUASL-UUNMLIRYSA-N
MW454.52 g/mol
LogP3.81
Rot. Bonds10

About [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 86715435) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID86715435
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESC=C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H30O7/c1-4-22-24(30-15-20-11-7-5-8-12-20)23(17-29-18(2)27)33-26(32-19(3)28)25(22)31-16-21-13-9-6-10-14-21/h4-14,22-26H,1,15-17H2,2-3H3/t22-,23+,24-,25-,26-/m0/s1
InChIKeyRRBOWQVFPZUASL-UUNMLIRYSA-N
XLogP3.81
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5R)-4,6-diacetyloxy-5-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 71739404
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
CID 102123959
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 86715435) is [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is C=C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is RRBOWQVFPZUASL-UUNMLIRYSA-N. The full InChI is InChI=1S/C26H30O7/c1-4-22-24(30-15-20-11-7-5-8-12-20)23(17-29-18(2)27)33-26(32-19(3)28)25(22)31-16-21-13-9-6-10-14-21/h4-14,22-26H,1,15-17H2,2-3H3/t22-,23+,24-,25-,26-/m0/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 454.52 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-6-acetyloxy-4-ethenyl-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 86715435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).