(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C17H21ClO3S — CID 10640948

IUPAC(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](Sc1ccc(Cl)cc1)O2
InChIInChI=1S/C17H21ClO3S/c1-16-11-9-12-4-2-3-10-17(12,21-20-16)15(19-16)22-14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15+,16-,17+/m1/s1
InChIKeyIZEJARLFJRHQIR-ZFVVBOAOSA-N
MW340.87 g/mol
LogP5.18
Rot. Bonds2

About (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10640948) has the molecular formula C17H21ClO3S and a molecular weight of 340.87 g/mol. Its IUPAC name is (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10640948
Molecular FormulaC17H21ClO3S
Molecular Weight340.87 g/mol
Exact Mass340.09
IUPAC Name(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](Sc1ccc(Cl)cc1)O2
InChIInChI=1S/C17H21ClO3S/c1-16-11-9-12-4-2-3-10-17(12,21-20-16)15(19-16)22-14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15+,16-,17+/m1/s1
InChIKeyIZEJARLFJRHQIR-ZFVVBOAOSA-N
XLogP5.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.87
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10640948) is (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is C[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](Sc1ccc(Cl)cc1)O2.
What is the InChIKey of (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is IZEJARLFJRHQIR-ZFVVBOAOSA-N. The full InChI is InChI=1S/C17H21ClO3S/c1-16-11-9-12-4-2-3-10-17(12,21-20-16)15(19-16)22-14-7-5-13(18)6-8-14/h5-8,12,15H,2-4,9-11H2,1H3/t12-,15+,16-,17+/m1/s1.
What are the key properties of (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 340.87 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,12S)-12-(4-chlorophenyl)sulfanyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10640948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).