(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide

C25H39NO5S — CID 56851490

IUPAC(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCCCCCCCCCCCC[C@H]1OS(=O)(=O)O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(31-32(27,28)30-23)22-20-29-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23+,24-/m0/s1
InChIKeyDHROITGSAHVOTH-VXNXHJTFSA-N
MW465.66 g/mol
LogP5.95
Rot. Bonds15

About (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide

(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 56851490) has the molecular formula C25H39NO5S and a molecular weight of 465.66 g/mol. Its IUPAC name is (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID56851490
Molecular FormulaC25H39NO5S
Molecular Weight465.66 g/mol
Exact Mass465.25
IUPAC Name(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide
SMILESCCCCCCCCCCCCCC[C@H]1OS(=O)(=O)O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(31-32(27,28)30-23)22-20-29-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23+,24-/m0/s1
InChIKeyDHROITGSAHVOTH-VXNXHJTFSA-N
XLogP5.95
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide (CID 56851490) is (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide is CCCCCCCCCCCCCC[C@H]1OS(=O)(=O)O[C@H]1[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is DHROITGSAHVOTH-VXNXHJTFSA-N. The full InChI is InChI=1S/C25H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(31-32(27,28)30-23)22-20-29-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23+,24-/m0/s1.
What are the key properties of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide?
(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 465.66 g/mol, XLogP of 5.95, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 56851490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).