[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate

C70H70O20P2 — CID 118730689

IUPAC[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OP(=O)(OCc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C70H70O20P2/c1-49(71)85-61-33-25-57(26-34-61)45-81-91(75,82-46-58-27-35-62(36-28-58)86-50(2)72)89-69-67(79-43-55-21-13-7-14-22-55)65(77-41-53-17-9-5-10-18-53)66(78-42-54-19-11-6-12-20-54)68(80-44-56-23-15-8-16-24-56)70(69)90-92(76,83-47-59-29-37-63(38-30-59)87-51(3)73)84-48-60-31-39-64(40-32-60)88-52(4)74/h5-40,65-70H,41-48H2,1-4H3/t65-,66-,67+,68+,69-,70+/m1/s1
InChIKeyPXTDBSQBBXMFBI-QYMLGUTKSA-N
MW1293.26 g/mol
LogP13.90
Rot. Bonds32

About [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate

[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate (PubChem CID 118730689) has the molecular formula C70H70O20P2 and a molecular weight of 1293.26 g/mol. Its IUPAC name is [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
PubChem CID118730689
Molecular FormulaC70H70O20P2
Molecular Weight1293.26 g/mol
Exact Mass1292.39
IUPAC Name[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OP(=O)(OCc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C70H70O20P2/c1-49(71)85-61-33-25-57(26-34-61)45-81-91(75,82-46-58-27-35-62(36-28-58)86-50(2)72)89-69-67(79-43-55-21-13-7-14-22-55)65(77-41-53-17-9-5-10-18-53)66(78-42-54-19-11-6-12-20-54)68(80-44-56-23-15-8-16-24-56)70(69)90-92(76,83-47-59-29-37-63(38-30-59)87-51(3)73)84-48-60-31-39-64(40-32-60)88-52(4)74/h5-40,65-70H,41-48H2,1-4H3/t65-,66-,67+,68+,69-,70+/m1/s1
InChIKeyPXTDBSQBBXMFBI-QYMLGUTKSA-N
XLogP13.90
TPSA231.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.26
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate with MolForge

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Related Compounds

[4-[[(4-acetyloxyphenyl)methoxy-[3,5-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-2,4,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730696
[4-[[(4-acetyloxyphenyl)methoxy-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730703
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
CID 10329091
benzyl 4-acetyloxybenzoate
CID 734064
(4-acetyloxyphenyl)methoxy-methylphosphinic acid
CID 14959132
[(1S,2S,3S,4R,5S,6S)-2,4-bis[bis(2-cyanoethoxy)phosphoryloxy]-3,5,6-tris(phenylmethoxy)cyclohexyl] bis(2-cyanoethyl) phosphate
CID 10441034
dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
CID 10418838
benzyl [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl [(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
CID 10557937

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate?
The IUPAC name of [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate (CID 118730689) is [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate?
The canonical SMILES for [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)O[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OP(=O)(OCc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate?
The InChIKey is PXTDBSQBBXMFBI-QYMLGUTKSA-N. The full InChI is InChI=1S/C70H70O20P2/c1-49(71)85-61-33-25-57(26-34-61)45-81-91(75,82-46-58-27-35-62(36-28-58)86-50(2)72)89-69-67(79-43-55-21-13-7-14-22-55)65(77-41-53-17-9-5-10-18-53)66(78-42-54-19-11-6-12-20-54)68(80-44-56-23-15-8-16-24-56)70(69)90-92(76,83-47-59-29-37-63(38-30-59)87-51(3)73)84-48-60-31-39-64(40-32-60)88-52(4)74/h5-40,65-70H,41-48H2,1-4H3/t65-,66-,67+,68+,69-,70+/m1/s1.
What are the key properties of [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate?
[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate has a molecular weight of 1293.26 g/mol, XLogP of 13.90, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 118730689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).