(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C18H23ClO3S — CID 118203350

IUPAC(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@@H]1CCC[C@]23OO[C@@](C)(CC[C@@H]12)O[C@@H]3Sc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO3S/c1-12-4-3-10-18-15(12)9-11-17(2,21-22-18)20-16(18)23-14-7-5-13(19)6-8-14/h5-8,12,15-16H,3-4,9-11H2,1-2H3/t12-,15+,16-,17+,18+/m1/s1
InChIKeyRAMPBPXRFKBZBQ-IDTSGUGQSA-N
MW354.90 g/mol
LogP5.42
Rot. Bonds2

About (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 118203350) has the molecular formula C18H23ClO3S and a molecular weight of 354.90 g/mol. Its IUPAC name is (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID118203350
Molecular FormulaC18H23ClO3S
Molecular Weight354.90 g/mol
Exact Mass354.11
IUPAC Name(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESC[C@@H]1CCC[C@]23OO[C@@](C)(CC[C@@H]12)O[C@@H]3Sc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClO3S/c1-12-4-3-10-18-15(12)9-11-17(2,21-22-18)20-16(18)23-14-7-5-13(19)6-8-14/h5-8,12,15-16H,3-4,9-11H2,1-2H3/t12-,15+,16-,17+,18+/m1/s1
InChIKeyRAMPBPXRFKBZBQ-IDTSGUGQSA-N
XLogP5.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.90
LogP ≤ 55.42
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,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 118203350) is (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is C[C@@H]1CCC[C@]23OO[C@@](C)(CC[C@@H]12)O[C@@H]3Sc1ccc(Cl)cc1.
What is the InChIKey of (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is RAMPBPXRFKBZBQ-IDTSGUGQSA-N. The full InChI is InChI=1S/C18H23ClO3S/c1-12-4-3-10-18-15(12)9-11-17(2,21-22-18)20-16(18)23-14-7-5-13(19)6-8-14/h5-8,12,15-16H,3-4,9-11H2,1-2H3/t12-,15+,16-,17+,18+/m1/s1.
What are the key properties of (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 354.90 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,9S,12R)-12-(4-chlorophenyl)sulfanyl-5,9-dimethyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 118203350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).