4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine

C25H38N2O4S — CID 45483890

IUPAC4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine
SMILESC[C@H]1[C@H](c2ccc(CN3CCSCC3)n2C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H38N2O4S/c1-16-5-7-20-17(2)22(21-8-6-18(26(21)4)15-27-11-13-32-14-12-27)28-23-25(20)19(16)9-10-24(3,29-23)30-31-25/h6,8,16-17,19-20,22-23H,5,7,9-15H2,1-4H3/t16-,17-,19+,20+,22-,23-,24-,25-/m1/s1
InChIKeyWTFGPWGBULVCHZ-NCKFVDEJSA-N
MW462.66 g/mol
LogP4.50
Rot. Bonds3

About 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine

4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine (PubChem CID 45483890) has the molecular formula C25H38N2O4S and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine
PubChem CID45483890
Molecular FormulaC25H38N2O4S
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Name4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine
SMILESC[C@H]1[C@H](c2ccc(CN3CCSCC3)n2C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H38N2O4S/c1-16-5-7-20-17(2)22(21-8-6-18(26(21)4)15-27-11-13-32-14-12-27)28-23-25(20)19(16)9-10-24(3,29-23)30-31-25/h6,8,16-17,19-20,22-23H,5,7,9-15H2,1-4H3/t16-,17-,19+,20+,22-,23-,24-,25-/m1/s1
InChIKeyWTFGPWGBULVCHZ-NCKFVDEJSA-N
XLogP4.50
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine (CID 45483890) is 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine is C[C@H]1[C@H](c2ccc(CN3CCSCC3)n2C)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine?
The InChIKey is WTFGPWGBULVCHZ-NCKFVDEJSA-N. The full InChI is InChI=1S/C25H38N2O4S/c1-16-5-7-20-17(2)22(21-8-6-18(26(21)4)15-27-11-13-32-14-12-27)28-23-25(20)19(16)9-10-24(3,29-23)30-31-25/h6,8,16-17,19-20,22-23H,5,7,9-15H2,1-4H3/t16-,17-,19+,20+,22-,23-,24-,25-/m1/s1.
What are the key properties of 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine?
4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine has a molecular weight of 462.66 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine is sourced from PubChem (CID 45483890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).