(2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane

C24H36O3S — CID 134605552

IUPAC(2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane
SMILESCOc1cc(OC)cc(SCC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C3C[C@]2(C)O3)c1
InChIInChI=1S/C24H36O3S/c1-22(2)9-7-10-23(3)20(24(4)15-19(27-24)21(22)23)8-11-28-18-13-16(25-5)12-17(14-18)26-6/h12-14,19-21H,7-11,15H2,1-6H3/t19?,20-,21+,23-,24+/m1/s1
InChIKeyQMJAKJCOOTXPFJ-VCFIWWQCSA-N
MW404.62 g/mol
LogP6.20
Rot. Bonds6

About (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane

(2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane (PubChem CID 134605552) has the molecular formula C24H36O3S and a molecular weight of 404.62 g/mol. Its IUPAC name is (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane.

Molecular Properties

Compound Name(2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane
PubChem CID134605552
Molecular FormulaC24H36O3S
Molecular Weight404.62 g/mol
Exact Mass404.24
IUPAC Name(2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane
SMILESCOc1cc(OC)cc(SCC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C3C[C@]2(C)O3)c1
InChIInChI=1S/C24H36O3S/c1-22(2)9-7-10-23(3)20(24(4)15-19(27-24)21(22)23)8-11-28-18-13-16(25-5)12-17(14-18)26-6/h12-14,19-21H,7-11,15H2,1-6H3/t19?,20-,21+,23-,24+/m1/s1
InChIKeyQMJAKJCOOTXPFJ-VCFIWWQCSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane?
The IUPAC name of (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane (CID 134605552) is (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane.
What is the SMILES notation for (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane?
The canonical SMILES for (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane is COc1cc(OC)cc(SCC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C3C[C@]2(C)O3)c1.
What is the InChIKey of (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane?
The InChIKey is QMJAKJCOOTXPFJ-VCFIWWQCSA-N. The full InChI is InChI=1S/C24H36O3S/c1-22(2)9-7-10-23(3)20(24(4)15-19(27-24)21(22)23)8-11-28-18-13-16(25-5)12-17(14-18)26-6/h12-14,19-21H,7-11,15H2,1-6H3/t19?,20-,21+,23-,24+/m1/s1.
What are the key properties of (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane?
(2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane has a molecular weight of 404.62 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,8R,9S)-8-[2-(3,5-dimethoxyphenyl)sulfanylethyl]-3,3,7,9-tetramethyl-10-oxatricyclo[7.1.1.02,7]undecane is sourced from PubChem (CID 134605552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).