(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

C21H28O5S — CID 73348317

IUPAC(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)O[C@@H](O[C@@H]1S(=O)(=O)c1ccccc1)[C@]23O4
InChIInChI=1S/C21H28O5S/c1-13-9-10-17-14(2)18(27(22,23)15-7-5-4-6-8-15)24-19-21(17)16(13)11-12-20(3,25-19)26-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyNZBFBOGVWBAZHV-BLWYLUKMSA-N
MW392.52 g/mol
LogP3.74
Rot. Bonds2

About (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane

(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (PubChem CID 73348317) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
PubChem CID73348317
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
SMILESC[C@@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)O[C@@H](O[C@@H]1S(=O)(=O)c1ccccc1)[C@]23O4
InChIInChI=1S/C21H28O5S/c1-13-9-10-17-14(2)18(27(22,23)15-7-5-4-6-8-15)24-19-21(17)16(13)11-12-20(3,25-19)26-21/h4-8,13-14,16-19H,9-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyNZBFBOGVWBAZHV-BLWYLUKMSA-N
XLogP3.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane (CID 73348317) is (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is C[C@@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)O[C@@H](O[C@@H]1S(=O)(=O)c1ccccc1)[C@]23O4.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
The InChIKey is NZBFBOGVWBAZHV-BLWYLUKMSA-N. The full InChI is InChI=1S/C21H28O5S/c1-13-9-10-17-14(2)18(27(22,23)15-7-5-4-6-8-15)24-19-21(17)16(13)11-12-20(3,25-19)26-21/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 (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane?
(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane has a molecular weight of 392.52 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane is sourced from PubChem (CID 73348317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).