[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

C55H70O15 — CID 101351366

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCCCCCCCC3OCCCO3)O[C@@H]2COC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C55H70O15/c1-39(56)62-37-45-48(58)50(64-33-41-21-10-6-11-22-41)52(66-35-43-25-14-8-15-26-43)55(68-45)70-49-46(38-63-40(2)57)69-54(61-30-19-5-3-4-18-29-47-59-31-20-32-60-47)53(67-36-44-27-16-9-17-28-44)51(49)65-34-42-23-12-7-13-24-42/h6-17,21-28,45-55,58H,3-5,18-20,29-38H2,1-2H3/t45-,46-,48+,49+,50+,51+,52-,53-,54+,55-/m1/s1
InChIKeyCALDJZNHOGWUDX-DGPSLJNWSA-N
MW971.15 g/mol
LogP7.77
Rot. Bonds27

About [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 101351366) has the molecular formula C55H70O15 and a molecular weight of 971.15 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
PubChem CID101351366
Molecular FormulaC55H70O15
Molecular Weight971.15 g/mol
Exact Mass970.47
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCCCCCCCC3OCCCO3)O[C@@H]2COC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C55H70O15/c1-39(56)62-37-45-48(58)50(64-33-41-21-10-6-11-22-41)52(66-35-43-25-14-8-15-26-43)55(68-45)70-49-46(38-63-40(2)57)69-54(61-30-19-5-3-4-18-29-47-59-31-20-32-60-47)53(67-36-44-27-16-9-17-28-44)51(49)65-34-42-23-12-7-13-24-42/h6-17,21-28,45-55,58H,3-5,18-20,29-38H2,1-2H3/t45-,46-,48+,49+,50+,51+,52-,53-,54+,55-/m1/s1
InChIKeyCALDJZNHOGWUDX-DGPSLJNWSA-N
XLogP7.77
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.15
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
(5-acetyloxy-3-hydroxy-6-pent-4-enoxy-4-phenylmethoxyoxan-2-yl)methyl acetate
CID 58627400
[(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)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(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,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
methyl 9-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-hydroxy-6-[hydroxy(iodo)methyl]oxan-2-yl]oxynonanoate
CID 22872941

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate (CID 101351366) is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCCCCCCCC3OCCCO3)O[C@@H]2COC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
The InChIKey is CALDJZNHOGWUDX-DGPSLJNWSA-N. The full InChI is InChI=1S/C55H70O15/c1-39(56)62-37-45-48(58)50(64-33-41-21-10-6-11-22-41)52(66-35-43-25-14-8-15-26-43)55(68-45)70-49-46(38-63-40(2)57)69-54(61-30-19-5-3-4-18-29-47-59-31-20-32-60-47)53(67-36-44-27-16-9-17-28-44)51(49)65-34-42-23-12-7-13-24-42/h6-17,21-28,45-55,58H,3-5,18-20,29-38H2,1-2H3/t45-,46-,48+,49+,50+,51+,52-,53-,54+,55-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 971.15 g/mol, XLogP of 7.77, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101351366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).