2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone

C118H100O22 — CID 90926704

IUPAC2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
SMILESO=C(C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H]1O[C@H](O)[C@@](O)(C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@](O)(C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C118H100O22/c119-105(93-61-97(128-69-81-37-13-1-14-38-81)107(136-77-89-53-29-9-30-54-89)98(62-93)129-70-82-39-15-2-16-40-82)106(120)114-116(125,111(121)94-63-99(130-71-83-41-17-3-18-42-83)108(137-78-90-55-31-10-32-56-90)100(64-94)131-72-84-43-19-4-20-44-84)118(127,113(123)96-67-103(134-75-87-49-25-7-26-50-87)110(139-80-92-59-35-12-36-60-92)104(68-96)135-76-88-51-27-8-28-52-88)117(126,115(124)140-114)112(122)95-65-101(132-73-85-45-21-5-22-46-85)109(138-79-91-57-33-11-34-58-91)102(66-95)133-74-86-47-23-6-24-48-86/h1-68,105,114-115,119,124-127H,69-80H2/t105?,114-,115+,116-,117+,118+/m1/s1
InChIKeyXTUNGXJXLJQLQB-ACBWGXSWSA-N
MW1870.08 g/mol
LogP20.80
Rot. Bonds45

About 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone

2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone (PubChem CID 90926704) has the molecular formula C118H100O22 and a molecular weight of 1870.08 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
PubChem CID90926704
Molecular FormulaC118H100O22
Molecular Weight1870.08 g/mol
Exact Mass1868.67
IUPAC Name2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
SMILESO=C(C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H]1O[C@H](O)[C@@](O)(C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@](O)(C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C118H100O22/c119-105(93-61-97(128-69-81-37-13-1-14-38-81)107(136-77-89-53-29-9-30-54-89)98(62-93)129-70-82-39-15-2-16-40-82)106(120)114-116(125,111(121)94-63-99(130-71-83-41-17-3-18-42-83)108(137-78-90-55-31-10-32-56-90)100(64-94)131-72-84-43-19-4-20-44-84)118(127,113(123)96-67-103(134-75-87-49-25-7-26-50-87)110(139-80-92-59-35-12-36-60-92)104(68-96)135-76-88-51-27-8-28-52-88)117(126,115(124)140-114)112(122)95-65-101(132-73-85-45-21-5-22-46-85)109(138-79-91-57-33-11-34-58-91)102(66-95)133-74-86-47-23-6-24-48-86/h1-68,105,114-115,119,124-127H,69-80H2/t105?,114-,115+,116-,117+,118+/m1/s1
InChIKeyXTUNGXJXLJQLQB-ACBWGXSWSA-N
XLogP20.80
TPSA289.42 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.08
LogP ≤ 520.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone with MolForge

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Related Compounds

2-hydroxy-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-1-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
CID 86619125
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-2-oxo-2-[3,4,5-tris(phenylmethoxy)phenyl]ethyl]-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl] 3,4,5-triacetyloxybenzoate
CID 87742622
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-2-oxo-2-[3,4,5-tris(phenylmethoxy)phenyl]ethyl]-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl] 3,4,5-triacetyloxybenzoate
CID 87742624
[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
CID 141041592
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone (CID 90926704) is 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone is O=C(C(O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H]1O[C@H](O)[C@@](O)(C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@](O)(C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone?
The InChIKey is XTUNGXJXLJQLQB-ACBWGXSWSA-N. The full InChI is InChI=1S/C118H100O22/c119-105(93-61-97(128-69-81-37-13-1-14-38-81)107(136-77-89-53-29-9-30-54-89)98(62-93)129-70-82-39-15-2-16-40-82)106(120)114-116(125,111(121)94-63-99(130-71-83-41-17-3-18-42-83)108(137-78-90-55-31-10-32-56-90)100(64-94)131-72-84-43-19-4-20-44-84)118(127,113(123)96-67-103(134-75-87-49-25-7-26-50-87)110(139-80-92-59-35-12-36-60-92)104(68-96)135-76-88-51-27-8-28-52-88)117(126,115(124)140-114)112(122)95-65-101(132-73-85-45-21-5-22-46-85)109(138-79-91-57-33-11-34-58-91)102(66-95)133-74-86-47-23-6-24-48-86/h1-68,105,114-115,119,124-127H,69-80H2/t105?,114-,115+,116-,117+,118+/m1/s1.
What are the key properties of 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone?
2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone has a molecular weight of 1870.08 g/mol, XLogP of 20.80, 45 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone is sourced from PubChem (CID 90926704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).