tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate

C31H52O4S — CID 54275049

IUPACtert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate
SMILESCCCCCCCCC=CCCCCCCC[C@@H](O)[C@H](C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C31H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)29(30(33)35-31(3,4)5)36(34)27-24-22-26(2)23-25-27/h13-14,22-25,28-29,32H,6-12,15-21H2,1-5H3/t28-,29-,36+/m1/s1
InChIKeyRMVJNBXXYCDGNO-PQUNRTFBSA-N
MW520.82 g/mol
LogP8.21
Rot. Bonds19

About tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate

tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate (PubChem CID 54275049) has the molecular formula C31H52O4S and a molecular weight of 520.82 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate
PubChem CID54275049
Molecular FormulaC31H52O4S
Molecular Weight520.82 g/mol
Exact Mass520.36
IUPAC Nametert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate
SMILESCCCCCCCCC=CCCCCCCC[C@@H](O)[C@H](C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C31H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)29(30(33)35-31(3,4)5)36(34)27-24-22-26(2)23-25-27/h13-14,22-25,28-29,32H,6-12,15-21H2,1-5H3/t28-,29-,36+/m1/s1
InChIKeyRMVJNBXXYCDGNO-PQUNRTFBSA-N
XLogP8.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.82
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate?
The IUPAC name of tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate (CID 54275049) is tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate?
The canonical SMILES for tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate is CCCCCCCCC=CCCCCCCC[C@@H](O)[C@H](C(=O)OC(C)(C)C)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate?
The InChIKey is RMVJNBXXYCDGNO-PQUNRTFBSA-N. The full InChI is InChI=1S/C31H52O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(32)29(30(33)35-31(3,4)5)36(34)27-24-22-26(2)23-25-27/h13-14,22-25,28-29,32H,6-12,15-21H2,1-5H3/t28-,29-,36+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate?
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate has a molecular weight of 520.82 g/mol, XLogP of 8.21, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]icos-11-enoate is sourced from PubChem (CID 54275049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).