[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

C81H81O27P3 — CID 118730703

IUPAC[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
SMILESCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OC2[C@@H](OP(=O)(OCc3ccc(OC(C)=O)cc3)OCc3ccc(OC(C)=O)cc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OP(=O)(OCc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C81H81O27P3/c1-55(82)100-70-34-22-64(23-35-70)49-94-109(88,95-50-65-24-36-71(37-25-65)101-56(2)83)106-79-77(92-47-62-18-12-8-13-19-62)76(91-46-61-16-10-7-11-17-61)78(93-48-63-20-14-9-15-21-63)80(107-110(89,96-51-66-26-38-72(39-27-66)102-57(3)84)97-52-67-28-40-73(41-29-67)103-58(4)85)81(79)108-111(90,98-53-68-30-42-74(43-31-68)104-59(5)86)99-54-69-32-44-75(45-33-69)105-60(6)87/h7-45,76-81H,46-54H2,1-6H3/t76?,77-,78+,79-,80-,81?/m0/s1
InChIKeyCHAJTXWEFBDECZ-HMTWJTTHSA-N
MW1579.43 g/mol
LogP16.09
Rot. Bonds39

About [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

[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 (PubChem CID 118730703) has the molecular formula C81H81O27P3 and a molecular weight of 1579.43 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118730703
Molecular FormulaC81H81O27P3
Molecular Weight1579.43 g/mol
Exact Mass1578.42
IUPAC Name[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
SMILESCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OC2[C@@H](OP(=O)(OCc3ccc(OC(C)=O)cc3)OCc3ccc(OC(C)=O)cc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OP(=O)(OCc2ccc(OC(C)=O)cc2)OCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C81H81O27P3/c1-55(82)100-70-34-22-64(23-35-70)49-94-109(88,95-50-65-24-36-71(37-25-65)101-56(2)83)106-79-77(92-47-62-18-12-8-13-19-62)76(91-46-61-16-10-7-11-17-61)78(93-48-63-20-14-9-15-21-63)80(107-110(89,96-51-66-26-38-72(39-27-66)102-57(3)84)97-52-67-28-40-73(41-29-67)103-58(4)85)81(79)108-111(90,98-53-68-30-42-74(43-31-68)104-59(5)86)99-54-69-32-44-75(45-33-69)105-60(6)87/h7-45,76-81H,46-54H2,1-6H3/t76?,77-,78+,79-,80-,81?/m0/s1
InChIKeyCHAJTXWEFBDECZ-HMTWJTTHSA-N
XLogP16.09
TPSA319.77 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001579.43
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[4-[[(4-acetyloxyphenyl)methoxy-[3,5-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-2,4,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730696
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-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OC2[C@@H](OP(=O)(OCc3ccc(OC(C)=O)cc3)OCc3ccc(OC(C)=O)cc3)[C@H](OCc3ccccc3)C(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-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate?
The InChIKey is CHAJTXWEFBDECZ-HMTWJTTHSA-N. The full InChI is InChI=1S/C81H81O27P3/c1-55(82)100-70-34-22-64(23-35-70)49-94-109(88,95-50-65-24-36-71(37-25-65)101-56(2)83)106-79-77(92-47-62-18-12-8-13-19-62)76(91-46-61-16-10-7-11-17-61)78(93-48-63-20-14-9-15-21-63)80(107-110(89,96-51-66-26-38-72(39-27-66)102-57(3)84)97-52-67-28-40-73(41-29-67)103-58(4)85)81(79)108-111(90,98-53-68-30-42-74(43-31-68)104-59(5)86)99-54-69-32-44-75(45-33-69)105-60(6)87/h7-45,76-81H,46-54H2,1-6H3/t76?,77-,78+,79-,80-,81?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1579.43 g/mol, XLogP of 16.09, 39 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118730703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).