[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate

C47H56O14 — CID 162251399

IUPAC[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)OC(CO)C(O)C1OCc1ccccc1.CC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1C
InChIInChI=1S/C25H30O7.C22H26O7/c1-17-22(16-28-18(2)26)32-25(30-15-21-12-8-5-9-13-21)24(31-19(3)27)23(17)29-14-20-10-6-4-7-11-20;1-15(24)28-21-20(26-13-16-8-4-2-5-9-16)19(25)18(12-23)29-22(21)27-14-17-10-6-3-7-11-17/h4-13,17,22-25H,14-16H2,1-3H3;2-11,18-23,25H,12-14H2,1H3
InChIKeyZYAQZSOKVSETOH-UHFFFAOYSA-N
MW844.95 g/mol
LogP5.44
Rot. Bonds17

About [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate

[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 162251399) has the molecular formula C47H56O14 and a molecular weight of 844.95 g/mol. Its IUPAC name is [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID162251399
Molecular FormulaC47H56O14
Molecular Weight844.95 g/mol
Exact Mass844.37
IUPAC Name[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)OC(CO)C(O)C1OCc1ccccc1.CC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1C
InChIInChI=1S/C25H30O7.C22H26O7/c1-17-22(16-28-18(2)26)32-25(30-15-21-12-8-5-9-13-21)24(31-19(3)27)23(17)29-14-20-10-6-4-7-11-20;1-15(24)28-21-20(26-13-16-8-4-2-5-9-16)19(25)18(12-23)29-22(21)27-14-17-10-6-3-7-11-17/h4-13,17,22-25H,14-16H2,1-3H3;2-11,18-23,25H,12-14H2,1H3
InChIKeyZYAQZSOKVSETOH-UHFFFAOYSA-N
XLogP5.44
TPSA174.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 100933609
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 56635056
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 53304253
(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
CID 58627400
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate (CID 162251399) is [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)OC1C(OCc2ccccc2)OC(CO)C(O)C1OCc1ccccc1.CC(=O)OCC1OC(OCc2ccccc2)C(OC(C)=O)C(OCc2ccccc2)C1C.
What is the InChIKey of [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is ZYAQZSOKVSETOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7.C22H26O7/c1-17-22(16-28-18(2)26)32-25(30-15-21-12-8-5-9-13-21)24(31-19(3)27)23(17)29-14-20-10-6-4-7-11-20;1-15(24)28-21-20(26-13-16-8-4-2-5-9-16)19(25)18(12-23)29-22(21)27-14-17-10-6-3-7-11-17/h4-13,17,22-25H,14-16H2,1-3H3;2-11,18-23,25H,12-14H2,1H3.
What are the key properties of [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate?
[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 844.95 g/mol, XLogP of 5.44, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 162251399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).