[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate

C24H30NO9PS — CID 10414885

IUPAC[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate
SMILESCC1(C)OC2CO[C@@]3(COS(=O)(=O)NP(=O)(c4ccccc4)c4ccccc4)OC(C)(C)OC3C2O1
InChIInChI=1S/C24H30NO9PS/c1-22(2)31-19-15-29-24(21(20(19)32-22)33-23(3,4)34-24)16-30-36(27,28)25-35(26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,15-16H2,1-4H3,(H,25,26)/t19?,20?,21?,24-/m0/s1
InChIKeyVVMCDMROSSUFTP-HFHBMHTISA-N
MW539.54 g/mol
LogP2.16
Rot. Bonds7

About [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate

[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate (PubChem CID 10414885) has the molecular formula C24H30NO9PS and a molecular weight of 539.54 g/mol. Its IUPAC name is [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate.

Molecular Properties

Compound Name[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate
PubChem CID10414885
Molecular FormulaC24H30NO9PS
Molecular Weight539.54 g/mol
Exact Mass539.14
IUPAC Name[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate
SMILESCC1(C)OC2CO[C@@]3(COS(=O)(=O)NP(=O)(c4ccccc4)c4ccccc4)OC(C)(C)OC3C2O1
InChIInChI=1S/C24H30NO9PS/c1-22(2)31-19-15-29-24(21(20(19)32-22)33-23(3,4)34-24)16-30-36(27,28)25-35(26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,15-16H2,1-4H3,(H,25,26)/t19?,20?,21?,24-/m0/s1
InChIKeyVVMCDMROSSUFTP-HFHBMHTISA-N
XLogP2.16
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate?
The IUPAC name of [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate (CID 10414885) is [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate.
What is the SMILES notation for [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate?
The canonical SMILES for [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate is CC1(C)OC2CO[C@@]3(COS(=O)(=O)NP(=O)(c4ccccc4)c4ccccc4)OC(C)(C)OC3C2O1.
What is the InChIKey of [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate?
The InChIKey is VVMCDMROSSUFTP-HFHBMHTISA-N. The full InChI is InChI=1S/C24H30NO9PS/c1-22(2)31-19-15-29-24(21(20(19)32-22)33-23(3,4)34-24)16-30-36(27,28)25-35(26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19-21H,15-16H2,1-4H3,(H,25,26)/t19?,20?,21?,24-/m0/s1.
What are the key properties of [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate?
[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate has a molecular weight of 539.54 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate is sourced from PubChem (CID 10414885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).