(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C19H26O5S — CID 10021824

IUPAC(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESCCC[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C19H26O5S/c1-2-12-18-14-11-15-8-6-7-13-19(15,24-23-18)17(22-18)25(20,21)16-9-4-3-5-10-16/h3-5,9-10,15,17H,2,6-8,11-14H2,1H3/t15-,17+,18+,19+/m1/s1
InChIKeyXMDQEAQXHLPUIH-BVBHFADKSA-N
MW366.48 g/mol
LogP3.98
Rot. Bonds4

About (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10021824) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10021824
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESCCC[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C19H26O5S/c1-2-12-18-14-11-15-8-6-7-13-19(15,24-23-18)17(22-18)25(20,21)16-9-4-3-5-10-16/h3-5,9-10,15,17H,2,6-8,11-14H2,1H3/t15-,17+,18+,19+/m1/s1
InChIKeyXMDQEAQXHLPUIH-BVBHFADKSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,7R)-7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
CID 44318944
(1S,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10407204
(1S,4S,5R,8S,9S,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10047052
(1S,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73355778
(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11740274
(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
(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
(1S,4S,5R,8S,9R,10S,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73348319
2-[(1R,2S,6R,9S,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl 4-methylbenzenesulfonate
CID 73355864
(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
2-[(1R,2S,6R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-2-yl]ethyl 4-methylbenzenesulfonate
CID 101632933
6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10021824) is (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is CCC[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](S(=O)(=O)c1ccccc1)O2.
What is the InChIKey of (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is XMDQEAQXHLPUIH-BVBHFADKSA-N. The full InChI is InChI=1S/C19H26O5S/c1-2-12-18-14-11-15-8-6-7-13-19(15,24-23-18)17(22-18)25(20,21)16-9-4-3-5-10-16/h3-5,9-10,15,17H,2,6-8,11-14H2,1H3/t15-,17+,18+,19+/m1/s1.
What are the key properties of (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 366.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10021824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).