dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate

C64H67O17P3 — CID 10418838

IUPACdibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC1[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OCOCc2ccccc2)C(O)[C@H](OCOCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C64H67O17P3/c65-59-60(71-49-69-41-51-25-9-1-10-26-51)62(79-82(66,73-43-53-29-13-3-14-30-53)74-44-54-31-15-4-16-32-54)64(81-84(68,77-47-57-37-21-7-22-38-57)78-48-58-39-23-8-24-40-58)63(61(59)72-50-70-42-52-27-11-2-12-28-52)80-83(67,75-45-55-33-17-5-18-34-55)76-46-56-35-19-6-20-36-56/h1-40,59-65H,41-50H2/t59?,60-,61-,62-,63+,64?/m0/s1
InChIKeyBKDNKXPLFYJCLZ-SYGMABDASA-N
MW1201.14 g/mol
LogP14.26
Rot. Bonds34

About dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate

dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate (PubChem CID 10418838) has the molecular formula C64H67O17P3 and a molecular weight of 1201.14 g/mol. Its IUPAC name is dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
PubChem CID10418838
Molecular FormulaC64H67O17P3
Molecular Weight1201.14 g/mol
Exact Mass1200.36
IUPAC Namedibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC1[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OCOCc2ccccc2)C(O)[C@H](OCOCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C64H67O17P3/c65-59-60(71-49-69-41-51-25-9-1-10-26-51)62(79-82(66,73-43-53-29-13-3-14-30-53)74-44-54-31-15-4-16-32-54)64(81-84(68,77-47-57-37-21-7-22-38-57)78-48-58-39-23-8-24-40-58)63(61(59)72-50-70-42-52-27-11-2-12-28-52)80-83(67,75-45-55-33-17-5-18-34-55)76-46-56-35-19-6-20-36-56/h1-40,59-65H,41-50H2/t59?,60-,61-,62-,63+,64?/m0/s1
InChIKeyBKDNKXPLFYJCLZ-SYGMABDASA-N
XLogP14.26
TPSA191.43 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.14
LogP ≤ 514.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
CID 11422539
dibenzyl [(1S,2R,3S,4S,5S,6S)-4-bis(phenylmethoxy)phosphoryloxy-2-dihydroxyphosphinothioyloxy-6-fluoro-3,5-dihydroxycyclohexyl] phosphate
CID 10700517
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
2-adamantyl dibenzyl phosphate
CID 102280168
[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
[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
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
(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 122389774
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate?
The IUPAC name of dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate (CID 10418838) is dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate?
The canonical SMILES for dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC1[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OCOCc2ccccc2)C(O)[C@H](OCOCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate?
The InChIKey is BKDNKXPLFYJCLZ-SYGMABDASA-N. The full InChI is InChI=1S/C64H67O17P3/c65-59-60(71-49-69-41-51-25-9-1-10-26-51)62(79-82(66,73-43-53-29-13-3-14-30-53)74-44-54-31-15-4-16-32-54)64(81-84(68,77-47-57-37-21-7-22-38-57)78-48-58-39-23-8-24-40-58)63(61(59)72-50-70-42-52-27-11-2-12-28-52)80-83(67,75-45-55-33-17-5-18-34-55)76-46-56-35-19-6-20-36-56/h1-40,59-65H,41-50H2/t59?,60-,61-,62-,63+,64?/m0/s1.
What are the key properties of dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate?
dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate has a molecular weight of 1201.14 g/mol, XLogP of 14.26, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate is sourced from PubChem (CID 10418838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).