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

C17H22O3S — CID 134929161

IUPAC(1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@@]12CC[C@@H]3CCCC[C@]3(OO1)C(Sc1ccccc1)O2
InChIInChI=1S/C17H22O3S/c1-16-12-10-13-7-5-6-11-17(13,20-19-16)15(18-16)21-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t13-,15?,16-,17+/m0/s1
InChIKeyLHQDJZNNCDCEHO-LNRIEFBSSA-N
MW306.43 g/mol
LogP4.52
Rot. Bonds2

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

(1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 134929161) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID134929161
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@@]12CC[C@@H]3CCCC[C@]3(OO1)C(Sc1ccccc1)O2
InChIInChI=1S/C17H22O3S/c1-16-12-10-13-7-5-6-11-17(13,20-19-16)15(18-16)21-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t13-,15?,16-,17+/m0/s1
InChIKeyLHQDJZNNCDCEHO-LNRIEFBSSA-N
XLogP4.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane with MolForge

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Related Compounds

(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,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
(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
(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 44346964
9-Tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928792
(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 118203350
(1S,6R,9S,12S)-12-(benzenesulfonyl)-9-propyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10021824
(1R,4S,5R,8R,10S,12S,13R)-9-bromo-1,5,9-trimethyl-10-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10027029
(1R,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 10045090

Frequently Asked Questions

What is the IUPAC name of (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 134929161) is (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is C[C@@]12CC[C@@H]3CCCC[C@]3(OO1)C(Sc1ccccc1)O2.
What is the InChIKey of (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is LHQDJZNNCDCEHO-LNRIEFBSSA-N. The full InChI is InChI=1S/C17H22O3S/c1-16-12-10-13-7-5-6-11-17(13,20-19-16)15(18-16)21-14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t13-,15?,16-,17+/m0/s1.
What are the key properties of (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 306.43 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9S)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 134929161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).