(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C21H26O5S — CID 118718364

IUPAC(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2C(CSc3ccccc3)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C21H26O5S/c1-13-8-9-17-15(12-27-14-6-4-3-5-7-14)18(22)23-19-21(17)16(13)10-11-20(2,24-19)25-26-21/h3-7,13,15-17,19H,8-12H2,1-2H3/t13-,15?,16+,17+,19-,20+,21-/m1/s1
InChIKeyOCZSYYGYYJECSV-JDZIBLOCSA-N
MW390.50 g/mol
LogP4.17
Rot. Bonds3

About (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 118718364) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID118718364
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2C(CSc3ccccc3)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C21H26O5S/c1-13-8-9-17-15(12-27-14-6-4-3-5-7-14)18(22)23-19-21(17)16(13)10-11-20(2,24-19)25-26-21/h3-7,13,15-17,19H,8-12H2,1-2H3/t13-,15?,16+,17+,19-,20+,21-/m1/s1
InChIKeyOCZSYYGYYJECSV-JDZIBLOCSA-N
XLogP4.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 118718364) is (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2C(CSc3ccccc3)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is OCZSYYGYYJECSV-JDZIBLOCSA-N. The full InChI is InChI=1S/C21H26O5S/c1-13-8-9-17-15(12-27-14-6-4-3-5-7-14)18(22)23-19-21(17)16(13)10-11-20(2,24-19)25-26-21/h3-7,13,15-17,19H,8-12H2,1-2H3/t13-,15?,16+,17+,19-,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 390.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12S,13R)-1,5-dimethyl-9-(phenylsulfanylmethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 118718364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).