[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

C34H35NO5S — CID 11376535

IUPAC[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)NC2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C34H35NO5S/c1-33(2)39-31(23-38-41(3,36)37)32(40-33)30(22-24-14-6-4-7-15-24)35-34(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)34/h4-21,30-32,35H,22-23H2,1-3H3/t30-,31+,32+/m1/s1
InChIKeyFBWJCPZKYORTKY-RTOKGZNSSA-N
MW569.72 g/mol
LogP5.66
Rot. Bonds9

About [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 11376535) has the molecular formula C34H35NO5S and a molecular weight of 569.72 g/mol. Its IUPAC name is [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID11376535
Molecular FormulaC34H35NO5S
Molecular Weight569.72 g/mol
Exact Mass569.22
IUPAC Name[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC1(C)O[C@@H]([C@@H](Cc2ccccc2)NC2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H](COS(C)(=O)=O)O1
InChIInChI=1S/C34H35NO5S/c1-33(2)39-31(23-38-41(3,36)37)32(40-33)30(22-24-14-6-4-7-15-24)35-34(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)34/h4-21,30-32,35H,22-23H2,1-3H3/t30-,31+,32+/m1/s1
InChIKeyFBWJCPZKYORTKY-RTOKGZNSSA-N
XLogP5.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 11376535) is [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is CC1(C)O[C@@H]([C@@H](Cc2ccccc2)NC2(c3ccccc3)c3ccccc3-c3ccccc32)[C@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is FBWJCPZKYORTKY-RTOKGZNSSA-N. The full InChI is InChI=1S/C34H35NO5S/c1-33(2)39-31(23-38-41(3,36)37)32(40-33)30(22-24-14-6-4-7-15-24)35-34(25-16-8-5-9-17-25)28-20-12-10-18-26(28)27-19-11-13-21-29(27)34/h4-21,30-32,35H,22-23H2,1-3H3/t30-,31+,32+/m1/s1.
What are the key properties of [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 569.72 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2,2-dimethyl-5-[(1R)-2-phenyl-1-[(9-phenylfluoren-9-yl)amino]ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 11376535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).