benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate

C34H42NO10P — CID 10919407

IUPACbenzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate
SMILESCOc1ccc(COC[C@H]2OC3(CCCC3)O[C@@H]2COP(=O)(OCCNC(=O)OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C34H42NO10P/c1-38-30-16-14-29(15-17-30)22-39-25-31-32(45-34(44-31)18-8-9-19-34)26-43-46(37,42-24-28-12-6-3-7-13-28)41-21-20-35-33(36)40-23-27-10-4-2-5-11-27/h2-7,10-17,31-32H,8-9,18-26H2,1H3,(H,35,36)/t31-,32-,46?/m1/s1
InChIKeyHZBATRPHLNJEKG-QAPQHVHKSA-N
MW655.68 g/mol
LogP6.55
Rot. Bonds17

About benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate

benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate (PubChem CID 10919407) has the molecular formula C34H42NO10P and a molecular weight of 655.68 g/mol. Its IUPAC name is benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate
PubChem CID10919407
Molecular FormulaC34H42NO10P
Molecular Weight655.68 g/mol
Exact Mass655.25
IUPAC Namebenzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate
SMILESCOc1ccc(COC[C@H]2OC3(CCCC3)O[C@@H]2COP(=O)(OCCNC(=O)OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C34H42NO10P/c1-38-30-16-14-29(15-17-30)22-39-25-31-32(45-34(44-31)18-8-9-19-34)26-43-46(37,42-24-28-12-6-3-7-13-28)41-21-20-35-33(36)40-23-27-10-4-2-5-11-27/h2-7,10-17,31-32H,8-9,18-26H2,1H3,(H,35,36)/t31-,32-,46?/m1/s1
InChIKeyHZBATRPHLNJEKG-QAPQHVHKSA-N
XLogP6.55
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 102456608
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 11713361
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
CID 11621933
benzyl N-[2-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methoxy]ethyl]carbamate
CID 172518089
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
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate
CID 11722260
benzyl N-[2-[1-(2-aminoethoxy)cyclohexyl]oxyethyl]carbamate
CID 58275737
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate (CID 10919407) is benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate is COc1ccc(COC[C@H]2OC3(CCCC3)O[C@@H]2COP(=O)(OCCNC(=O)OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate?
The InChIKey is HZBATRPHLNJEKG-QAPQHVHKSA-N. The full InChI is InChI=1S/C34H42NO10P/c1-38-30-16-14-29(15-17-30)22-39-25-31-32(45-34(44-31)18-8-9-19-34)26-43-46(37,42-24-28-12-6-3-7-13-28)41-21-20-35-33(36)40-23-27-10-4-2-5-11-27/h2-7,10-17,31-32H,8-9,18-26H2,1H3,(H,35,36)/t31-,32-,46?/m1/s1.
What are the key properties of benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate?
benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate has a molecular weight of 655.68 g/mol, XLogP of 6.55, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate is sourced from PubChem (CID 10919407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).