(1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane

C17H23ClOS — CID 15249262

IUPAC(1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCc1ccc(S2(Cl)C[C@]34CC[C@H](C[C@H]3O2)C4(C)C)cc1
InChIInChI=1S/C17H23ClOS/c1-12-4-6-14(7-5-12)20(18)11-17-9-8-13(16(17,2)3)10-15(17)19-20/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyVMFMZLDAPLDVDI-FRFSOERESA-N
MW310.89 g/mol
LogP5.45
Rot. Bonds1

About (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (PubChem CID 15249262) has the molecular formula C17H23ClOS and a molecular weight of 310.89 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
PubChem CID15249262
Molecular FormulaC17H23ClOS
Molecular Weight310.89 g/mol
Exact Mass310.12
IUPAC Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
SMILESCc1ccc(S2(Cl)C[C@]34CC[C@H](C[C@H]3O2)C4(C)C)cc1
InChIInChI=1S/C17H23ClOS/c1-12-4-6-14(7-5-12)20(18)11-17-9-8-13(16(17,2)3)10-15(17)19-20/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyVMFMZLDAPLDVDI-FRFSOERESA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.89
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,10,10-Trimethyl-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
CID 139266196
(1S,5R,7R)-3-fluoro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 10802722
(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249265
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate
CID 10569706
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane
CID 10569707
(1S,2R,4R)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 15249253
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249261
(1S,5R,7R)-3-chloro-3-(4-chlorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249264
1,7,7-Trimethyl-2-(2-phenylsulfanylethoxy)bicyclo[2.2.1]heptane
CID 80393373
3-[(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-2,3-dihydro-1-benzothiophene
CID 80393534
2-[(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl]-2,3-dihydro-1-benzothiophene
CID 80393626
(1R,2R,4S)-7,7-dimethyl-1-(phenylsulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 100929196

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane (CID 15249262) is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is Cc1ccc(S2(Cl)C[C@]34CC[C@H](C[C@H]3O2)C4(C)C)cc1.
What is the InChIKey of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
The InChIKey is VMFMZLDAPLDVDI-FRFSOERESA-N. The full InChI is InChI=1S/C17H23ClOS/c1-12-4-6-14(7-5-12)20(18)11-17-9-8-13(16(17,2)3)10-15(17)19-20/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,17-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane has a molecular weight of 310.89 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-(4-methylphenyl)-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 15249262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).