[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate

C120H102O23 — CID 59685915

IUPAC[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate
SMILESCC(=O)O[C@@H]1OC(COC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C1OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C120H102O23/c1-83(121)139-120-115(143-119(125)99-68-106(132-76-90-50-26-8-27-51-90)112(137-81-95-60-36-13-37-61-95)107(69-99)133-77-91-52-28-9-29-53-91)114(142-118(124)98-66-104(130-74-88-46-22-6-23-47-88)111(136-80-94-58-34-12-35-59-94)105(67-98)131-75-89-48-24-7-25-49-89)113(141-117(123)97-64-102(128-72-86-42-18-4-19-43-86)110(135-79-93-56-32-11-33-57-93)103(65-97)129-73-87-44-20-5-21-45-87)108(140-120)82-138-116(122)96-62-100(126-70-84-38-14-2-15-39-84)109(134-78-92-54-30-10-31-55-92)101(63-96)127-71-85-40-16-3-17-41-85/h2-69,108,113-115,120H,70-82H2,1H3/t108?,113-,114-,115?,120+/m0/s1
InChIKeyGJTYBSLAQIFAIT-XCLIADDYSA-N
MW1912.11 g/mol
LogP23.76
Rot. Bonds46

About [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate

[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate (PubChem CID 59685915) has the molecular formula C120H102O23 and a molecular weight of 1912.11 g/mol. Its IUPAC name is [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate
PubChem CID59685915
Molecular FormulaC120H102O23
Molecular Weight1912.11 g/mol
Exact Mass1910.68
IUPAC Name[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate
SMILESCC(=O)O[C@@H]1OC(COC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C1OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C120H102O23/c1-83(121)139-120-115(143-119(125)99-68-106(132-76-90-50-26-8-27-51-90)112(137-81-95-60-36-13-37-61-95)107(69-99)133-77-91-52-28-9-29-53-91)114(142-118(124)98-66-104(130-74-88-46-22-6-23-47-88)111(136-80-94-58-34-12-35-59-94)105(67-98)131-75-89-48-24-7-25-49-89)113(141-117(123)97-64-102(128-72-86-42-18-4-19-43-86)110(135-79-93-56-32-11-33-57-93)103(65-97)129-73-87-44-20-5-21-45-87)108(140-120)82-138-116(122)96-62-100(126-70-84-38-14-2-15-39-84)109(134-78-92-54-30-10-31-55-92)101(63-96)127-71-85-40-16-3-17-41-85/h2-69,108,113-115,120H,70-82H2,1H3/t108?,113-,114-,115?,120+/m0/s1
InChIKeyGJTYBSLAQIFAIT-XCLIADDYSA-N
XLogP23.76
TPSA251.49 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.11
LogP ≤ 523.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate with MolForge

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Related Compounds

[3-(3,5-dihydroxy-4-phenylmethoxybenzoyl)oxy-4,5-bis(phenylmethoxy)-6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-2-yl]methyl 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 118873141
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate?
The IUPAC name of [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate (CID 59685915) is [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate.
What is the SMILES notation for [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate?
The canonical SMILES for [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate is CC(=O)O[C@@H]1OC(COC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)C1OC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate?
The InChIKey is GJTYBSLAQIFAIT-XCLIADDYSA-N. The full InChI is InChI=1S/C120H102O23/c1-83(121)139-120-115(143-119(125)99-68-106(132-76-90-50-26-8-27-51-90)112(137-81-95-60-36-13-37-61-95)107(69-99)133-77-91-52-28-9-29-53-91)114(142-118(124)98-66-104(130-74-88-46-22-6-23-47-88)111(136-80-94-58-34-12-35-59-94)105(67-98)131-75-89-48-24-7-25-49-89)113(141-117(123)97-64-102(128-72-86-42-18-4-19-43-86)110(135-79-93-56-32-11-33-57-93)103(65-97)129-73-87-44-20-5-21-45-87)108(140-120)82-138-116(122)96-62-100(126-70-84-38-14-2-15-39-84)109(134-78-92-54-30-10-31-55-92)101(63-96)127-71-85-40-16-3-17-41-85/h2-69,108,113-115,120H,70-82H2,1H3/t108?,113-,114-,115?,120+/m0/s1.
What are the key properties of [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate?
[(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate has a molecular weight of 1912.11 g/mol, XLogP of 23.76, 46 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-acetyloxy-3,4,5-tris[[3,4,5-tris(phenylmethoxy)benzoyl]oxy]oxan-2-yl]methyl 3,4,5-tris(phenylmethoxy)benzoate is sourced from PubChem (CID 59685915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).