(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide

C28H47NO5S — CID 11272182

IUPAC(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H]1COS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C28H47NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-27(34-28(2,3)33-26)25-23-32-35(30,31)29(25)22-24-19-16-15-17-20-24/h15-17,19-20,25-27H,4-14,18,21-23H2,1-3H3/t25-,26+,27-/m0/s1
InChIKeyLGONJZJFFSBTEN-VJGNERBWSA-N
MW509.75 g/mol
LogP6.74
Rot. Bonds16

About (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide

(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide (PubChem CID 11272182) has the molecular formula C28H47NO5S and a molecular weight of 509.75 g/mol. Its IUPAC name is (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide.

Molecular Properties

Compound Name(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide
PubChem CID11272182
Molecular FormulaC28H47NO5S
Molecular Weight509.75 g/mol
Exact Mass509.32
IUPAC Name(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H]1COS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C28H47NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-27(34-28(2,3)33-26)25-23-32-35(30,31)29(25)22-24-19-16-15-17-20-24/h15-17,19-20,25-27H,4-14,18,21-23H2,1-3H3/t25-,26+,27-/m0/s1
InChIKeyLGONJZJFFSBTEN-VJGNERBWSA-N
XLogP6.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.75
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide?
The IUPAC name of (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide (CID 11272182) is (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide.
What is the SMILES notation for (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide?
The canonical SMILES for (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@@H]1COS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide?
The InChIKey is LGONJZJFFSBTEN-VJGNERBWSA-N. The full InChI is InChI=1S/C28H47NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-27(34-28(2,3)33-26)25-23-32-35(30,31)29(25)22-24-19-16-15-17-20-24/h15-17,19-20,25-27H,4-14,18,21-23H2,1-3H3/t25-,26+,27-/m0/s1.
What are the key properties of (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide?
(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide has a molecular weight of 509.75 g/mol, XLogP of 6.74, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide is sourced from PubChem (CID 11272182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).