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

C57H65O14P — CID 10557937

IUPACbenzyl [(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
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCOCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OC[C@@H]3COC(C)(C)O3)[C@@H]2OCOCc2ccccc2)cc1
InChIInChI=1S/C57H65O14P/c1-57(2)67-39-50(70-57)40-69-72(58,68-38-47-27-17-8-18-28-47)71-56-54(65-41-60-33-43-19-9-4-10-20-43)52(63-36-46-25-15-7-16-26-46)51(62-35-45-23-13-6-14-24-45)53(64-37-48-29-31-49(59-3)32-30-48)55(56)66-42-61-34-44-21-11-5-12-22-44/h4-32,50-56H,33-42H2,1-3H3/t50-,51-,52-,53+,54+,55+,56-,72?/m0/s1
InChIKeyBGLKYQRASBXEJY-VAWNHJJVSA-N
MW1005.11 g/mol
LogP10.76
Rot. Bonds28

About 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

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 (PubChem CID 10557937) has the molecular formula C57H65O14P and a molecular weight of 1005.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl [(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
PubChem CID10557937
Molecular FormulaC57H65O14P
Molecular Weight1005.11 g/mol
Exact Mass1004.41
IUPAC Namebenzyl [(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
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCOCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OC[C@@H]3COC(C)(C)O3)[C@@H]2OCOCc2ccccc2)cc1
InChIInChI=1S/C57H65O14P/c1-57(2)67-39-50(70-57)40-69-72(58,68-38-47-27-17-8-18-28-47)71-56-54(65-41-60-33-43-19-9-4-10-20-43)52(63-36-46-25-15-7-16-26-46)51(62-35-45-23-13-6-14-24-45)53(64-37-48-29-31-49(59-3)32-30-48)55(56)66-42-61-34-44-21-11-5-12-22-44/h4-32,50-56H,33-42H2,1-3H3/t50-,51-,52-,53+,54+,55+,56-,72?/m0/s1
InChIKeyBGLKYQRASBXEJY-VAWNHJJVSA-N
XLogP10.76
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.11
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 with MolForge

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Related Compounds

dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
[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
[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 [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
CID 10418838
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
CID 10329091
(2R,3S,4R,5R,6S)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10768982
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCOCc3ccccc3)[C@H](OP(=O)(OCc3ccccc3)OC[C@@H]3COC(C)(C)O3)[C@@H]2OCOCc2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is BGLKYQRASBXEJY-VAWNHJJVSA-N. The full InChI is InChI=1S/C57H65O14P/c1-57(2)67-39-50(70-57)40-69-72(58,68-38-47-27-17-8-18-28-47)71-56-54(65-41-60-33-43-19-9-4-10-20-43)52(63-36-46-25-15-7-16-26-46)51(62-35-45-23-13-6-14-24-45)53(64-37-48-29-31-49(59-3)32-30-48)55(56)66-42-61-34-44-21-11-5-12-22-44/h4-32,50-56H,33-42H2,1-3H3/t50-,51-,52-,53+,54+,55+,56-,72?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1005.11 g/mol, XLogP of 10.76, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10557937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).