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

C21H28O6S — CID 73355924

IUPAC(1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O[C@@H]1S(=O)(=O)c1ccccc1)O4
InChIInChI=1S/C21H28O6S/c1-13-9-10-17-14(2)18(28(22,23)15-7-5-4-6-8-15)24-19-21(17)16(13)11-12-20(3,25-19)26-27-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyRVHHVKGXJYWAFY-BLWYLUKMSA-N
MW408.52 g/mol
LogP3.67
Rot. Bonds2

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

(1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73355924) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73355924
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name(1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O[C@@H]1S(=O)(=O)c1ccccc1)O4
InChIInChI=1S/C21H28O6S/c1-13-9-10-17-14(2)18(28(22,23)15-7-5-4-6-8-15)24-19-21(17)16(13)11-12-20(3,25-19)26-27-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyRVHHVKGXJYWAFY-BLWYLUKMSA-N
XLogP3.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73355924) is (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O[C@@H]1S(=O)(=O)c1ccccc1)O4.
What is the InChIKey of (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is RVHHVKGXJYWAFY-BLWYLUKMSA-N. The full InChI is InChI=1S/C21H28O6S/c1-13-9-10-17-14(2)18(28(22,23)15-7-5-4-6-8-15)24-19-21(17)16(13)11-12-20(3,25-19)26-27-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 408.52 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73355924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).