[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate

C70H72NO15P — CID 59949785

IUPAC[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate
SMILESN#CCCOP(=O)(OC[C@H]1O[C@@H](CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC[C@H]1O[C@@H](COC(=O)c2ccc3ccccc3c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C70H72NO15P/c71-38-21-39-82-87(74,83-49-62-66(77-44-53-26-11-3-12-27-53)68(79-46-55-30-15-5-16-31-55)64(60(41-72)85-62)75-42-51-22-7-1-8-23-51)84-50-63-67(78-45-54-28-13-4-14-29-54)69(80-47-56-32-17-6-18-33-56)65(76-43-52-24-9-2-10-25-52)61(86-63)48-81-70(73)59-37-36-57-34-19-20-35-58(57)40-59/h1-20,22-37,40,60-69,72H,21,39,41-50H2/t60-,61-,62+,63+,64?,65?,66?,67?,68?,69?,87?/m0/s1
InChIKeyMREJTSGMHYCJRQ-KXLJSLFSSA-N
MW1198.31 g/mol
LogP12.11
Rot. Bonds31

About [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate

[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 59949785) has the molecular formula C70H72NO15P and a molecular weight of 1198.31 g/mol. Its IUPAC name is [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate
PubChem CID59949785
Molecular FormulaC70H72NO15P
Molecular Weight1198.31 g/mol
Exact Mass1197.46
IUPAC Name[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate
SMILESN#CCCOP(=O)(OC[C@H]1O[C@@H](CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC[C@H]1O[C@@H](COC(=O)c2ccc3ccccc3c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C70H72NO15P/c71-38-21-39-82-87(74,83-49-62-66(77-44-53-26-11-3-12-27-53)68(79-46-55-30-15-5-16-31-55)64(60(41-72)85-62)75-42-51-22-7-1-8-23-51)84-50-63-67(78-45-54-28-13-4-14-29-54)69(80-47-56-32-17-6-18-33-56)65(76-43-52-24-9-2-10-25-52)61(86-63)48-81-70(73)59-37-36-57-34-19-20-35-58(57)40-59/h1-20,22-37,40,60-69,72H,21,39,41-50H2/t60-,61-,62+,63+,64?,65?,66?,67?,68?,69?,87?/m0/s1
InChIKeyMREJTSGMHYCJRQ-KXLJSLFSSA-N
XLogP12.11
TPSA188.92 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.31
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[(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
[(2S,3S,4S,5R,6R)-3-[2-cyanoethoxy-[[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]phosphoryl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl 2-cyanoethyl [(2S,3S,4S,5R,6R)-2-[[4-(methylamino)-4-oxobutoxy]methyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] phosphate
CID 59036335
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
2-cyanoethyl [(2R,3R,4R)-1-hydroxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl phosphate
CID 100963673
[(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 146027786
5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid
CID 121429508
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S)-5-hydroxy-3-(naphthalene-2-carbonyloxy)-4-phenylmethoxythiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337918
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2R,6S)-6-(2-cyanoethoxyphosphanyloxymethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] benzoate;nickel(2+);propane
CID 59949870

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate?
The IUPAC name of [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate (CID 59949785) is [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate is N#CCCOP(=O)(OC[C@H]1O[C@@H](CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OC[C@H]1O[C@@H](COC(=O)c2ccc3ccccc3c2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate?
The InChIKey is MREJTSGMHYCJRQ-KXLJSLFSSA-N. The full InChI is InChI=1S/C70H72NO15P/c71-38-21-39-82-87(74,83-49-62-66(77-44-53-26-11-3-12-27-53)68(79-46-55-30-15-5-16-31-55)64(60(41-72)85-62)75-42-51-22-7-1-8-23-51)84-50-63-67(78-45-54-28-13-4-14-29-54)69(80-47-56-32-17-6-18-33-56)65(76-43-52-24-9-2-10-25-52)61(86-63)48-81-70(73)59-37-36-57-34-19-20-35-58(57)40-59/h1-20,22-37,40,60-69,72H,21,39,41-50H2/t60-,61-,62+,63+,64?,65?,66?,67?,68?,69?,87?/m0/s1.
What are the key properties of [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate?
[(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 1198.31 g/mol, XLogP of 12.11, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[[2-cyanoethoxy-[[(2R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]phosphoryl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 59949785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).