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

C21H28O7S — CID 44576376

IUPAC(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CC[C@@H]13)O[C@H]4O[C@@H](O)[C@]2(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O7S/c1-13-9-10-16-20(3,29(23,24)14-7-5-4-6-8-14)17(22)25-18-21(16)15(13)11-12-19(2,26-18)27-28-21/h4-8,13,15-18,22H,9-12H2,1-3H3/t13-,15+,16+,17-,18-,19+,20-,21-/m1/s1
InChIKeySHHUIHYJSPYMEU-WJAWIKDZSA-N
MW424.52 g/mol
LogP2.78
Rot. Bonds2

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

(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol (PubChem CID 44576376) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol.

Molecular Properties

Compound Name(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
PubChem CID44576376
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Name(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CC[C@@H]13)O[C@H]4O[C@@H](O)[C@]2(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O7S/c1-13-9-10-16-20(3,29(23,24)14-7-5-4-6-8-14)17(22)25-18-21(16)15(13)11-12-19(2,26-18)27-28-21/h4-8,13,15-18,22H,9-12H2,1-3H3/t13-,15+,16+,17-,18-,19+,20-,21-/m1/s1
InChIKeySHHUIHYJSPYMEU-WJAWIKDZSA-N
XLogP2.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
The IUPAC name of (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol (CID 44576376) is (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol.
What is the SMILES notation for (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
The canonical SMILES for (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol is C[C@@H]1CC[C@@H]2[C@]34OO[C@@](C)(CC[C@@H]13)O[C@H]4O[C@@H](O)[C@]2(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
The InChIKey is SHHUIHYJSPYMEU-WJAWIKDZSA-N. The full InChI is InChI=1S/C21H28O7S/c1-13-9-10-16-20(3,29(23,24)14-7-5-4-6-8-14)17(22)25-18-21(16)15(13)11-12-19(2,26-18)27-28-21/h4-8,13,15-18,22H,9-12H2,1-3H3/t13-,15+,16+,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol?
(1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol has a molecular weight of 424.52 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,9R,10R,12R,13R)-9-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol is sourced from PubChem (CID 44576376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).