(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one

C17H27ClO2S — CID 139056994

IUPAC(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one
SMILESCS[C@H]1C(=O)[C@@H]2CC[C@]3(C)[C@@H](OC(C)(C)C)CC[C@]13[C@H]2Cl
InChIInChI=1S/C17H27ClO2S/c1-15(2,3)20-11-7-9-17-13(18)10(6-8-16(11,17)4)12(19)14(17)21-5/h10-11,13-14H,6-9H2,1-5H3/t10-,11-,13-,14-,16+,17-/m0/s1
InChIKeyCPBYXYYMQXNSAD-BZIPOHERSA-N
MW330.92 g/mol
LogP4.29
Rot. Bonds2

About (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one

(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one (PubChem CID 139056994) has the molecular formula C17H27ClO2S and a molecular weight of 330.92 g/mol. Its IUPAC name is (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one.

Molecular Properties

Compound Name(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one
PubChem CID139056994
Molecular FormulaC17H27ClO2S
Molecular Weight330.92 g/mol
Exact Mass330.14
IUPAC Name(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one
SMILESCS[C@H]1C(=O)[C@@H]2CC[C@]3(C)[C@@H](OC(C)(C)C)CC[C@]13[C@H]2Cl
InChIInChI=1S/C17H27ClO2S/c1-15(2,3)20-11-7-9-17-13(18)10(6-8-16(11,17)4)12(19)14(17)21-5/h10-11,13-14H,6-9H2,1-5H3/t10-,11-,13-,14-,16+,17-/m0/s1
InChIKeyCPBYXYYMQXNSAD-BZIPOHERSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.92
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one with MolForge

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Related Compounds

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CID 167191425
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CID 102472445
7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one?
The IUPAC name of (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one (CID 139056994) is (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one.
What is the SMILES notation for (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one?
The canonical SMILES for (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one is CS[C@H]1C(=O)[C@@H]2CC[C@]3(C)[C@@H](OC(C)(C)C)CC[C@]13[C@H]2Cl.
What is the InChIKey of (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one?
The InChIKey is CPBYXYYMQXNSAD-BZIPOHERSA-N. The full InChI is InChI=1S/C17H27ClO2S/c1-15(2,3)20-11-7-9-17-13(18)10(6-8-16(11,17)4)12(19)14(17)21-5/h10-11,13-14H,6-9H2,1-5H3/t10-,11-,13-,14-,16+,17-/m0/s1.
What are the key properties of (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one?
(1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one has a molecular weight of 330.92 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8S,10R,11S)-11-chloro-5-methyl-4-[(2-methylpropan-2-yl)oxy]-10-methylsulfanyltricyclo[6.2.1.01,5]undecan-9-one is sourced from PubChem (CID 139056994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).