[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate

C23H32O7S — CID 11048678

IUPAC[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate
SMILESCC1(C)OC[C@H]([C@@H]2[C@@H](COCc3ccccc3)[C@]3(OS(C)(=O)=O)CC[C@@]2(C)C(=O)C3)O1
InChIInChI=1S/C23H32O7S/c1-21(2)28-15-18(29-21)20-17(14-27-13-16-8-6-5-7-9-16)23(30-31(4,25)26)11-10-22(20,3)19(24)12-23/h5-9,17-18,20H,10-15H2,1-4H3/t17-,18-,20+,22+,23+/m1/s1
InChIKeyANICTTVEQYTSGC-IYVPXIFYSA-N
MW452.57 g/mol
LogP3.08
Rot. Bonds7

About [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate

[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate (PubChem CID 11048678) has the molecular formula C23H32O7S and a molecular weight of 452.57 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate
PubChem CID11048678
Molecular FormulaC23H32O7S
Molecular Weight452.57 g/mol
Exact Mass452.19
IUPAC Name[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate
SMILESCC1(C)OC[C@H]([C@@H]2[C@@H](COCc3ccccc3)[C@]3(OS(C)(=O)=O)CC[C@@]2(C)C(=O)C3)O1
InChIInChI=1S/C23H32O7S/c1-21(2)28-15-18(29-21)20-17(14-27-13-16-8-6-5-7-9-16)23(30-31(4,25)26)11-10-22(20,3)19(24)12-23/h5-9,17-18,20H,10-15H2,1-4H3/t17-,18-,20+,22+,23+/m1/s1
InChIKeyANICTTVEQYTSGC-IYVPXIFYSA-N
XLogP3.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate?
The IUPAC name of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate (CID 11048678) is [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate.
What is the SMILES notation for [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate?
The canonical SMILES for [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate is CC1(C)OC[C@H]([C@@H]2[C@@H](COCc3ccccc3)[C@]3(OS(C)(=O)=O)CC[C@@]2(C)C(=O)C3)O1.
What is the InChIKey of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate?
The InChIKey is ANICTTVEQYTSGC-IYVPXIFYSA-N. The full InChI is InChI=1S/C23H32O7S/c1-21(2)28-15-18(29-21)20-17(14-27-13-16-8-6-5-7-9-16)23(30-31(4,25)26)11-10-22(20,3)19(24)12-23/h5-9,17-18,20H,10-15H2,1-4H3/t17-,18-,20+,22+,23+/m1/s1.
What are the key properties of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate?
[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate has a molecular weight of 452.57 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate is sourced from PubChem (CID 11048678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).