(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane

C20H29ClO3S — CID 143180570

IUPAC(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)OC[C@](C)(CSc1ccc(Cl)cc1)OO2
InChIInChI=1S/C20H29ClO3S/c1-18(2,3)15-9-11-20(12-10-15)22-13-19(4,23-24-20)14-25-17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3/t15?,19-,20?/m1/s1
InChIKeyWYPDXAUWELNYQJ-KHPNHKCMSA-N
MW384.97 g/mol
LogP6.10
Rot. Bonds3

About (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane

(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 143180570) has the molecular formula C20H29ClO3S and a molecular weight of 384.97 g/mol. Its IUPAC name is (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID143180570
Molecular FormulaC20H29ClO3S
Molecular Weight384.97 g/mol
Exact Mass384.15
IUPAC Name(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)OC[C@](C)(CSc1ccc(Cl)cc1)OO2
InChIInChI=1S/C20H29ClO3S/c1-18(2,3)15-9-11-20(12-10-15)22-13-19(4,23-24-20)14-25-17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3/t15?,19-,20?/m1/s1
InChIKeyWYPDXAUWELNYQJ-KHPNHKCMSA-N
XLogP6.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
6-[(4-Chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
CID 71597171
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
3,3-Bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71598224
3-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11688488
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 46210510
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927865
3-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927967

Frequently Asked Questions

What is the IUPAC name of (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 143180570) is (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC(C)(C)C1CCC2(CC1)OC[C@](C)(CSc1ccc(Cl)cc1)OO2.
What is the InChIKey of (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is WYPDXAUWELNYQJ-KHPNHKCMSA-N. The full InChI is InChI=1S/C20H29ClO3S/c1-18(2,3)15-9-11-20(12-10-15)22-13-19(4,23-24-20)14-25-17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3/t15?,19-,20?/m1/s1.
What are the key properties of (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 384.97 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 143180570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).