methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate

C22H34O3S2 — CID 15287671

IUPACmethyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCC[C@H]1Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O3S2/c1-21(2,3)15-11-14(12-16(20(15)24)22(4,5)6)27-18-10-8-9-17(18)26-13-19(23)25-7/h11-12,17-18,24H,8-10,13H2,1-7H3/t17-,18-/m1/s1
InChIKeyMGOJPAQIHSBECA-QZTJIDSGSA-N
MW410.65 g/mol
LogP5.91
Rot. Bonds5

About methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate

methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate (PubChem CID 15287671) has the molecular formula C22H34O3S2 and a molecular weight of 410.65 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate
PubChem CID15287671
Molecular FormulaC22H34O3S2
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Namemethyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCC[C@H]1Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O3S2/c1-21(2,3)15-11-14(12-16(20(15)24)22(4,5)6)27-18-10-8-9-17(18)26-13-19(23)25-7/h11-12,17-18,24H,8-10,13H2,1-7H3/t17-,18-/m1/s1
InChIKeyMGOJPAQIHSBECA-QZTJIDSGSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate?
The IUPAC name of methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate (CID 15287671) is methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate is COC(=O)CS[C@@H]1CCC[C@H]1Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate?
The InChIKey is MGOJPAQIHSBECA-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H34O3S2/c1-21(2,3)15-11-14(12-16(20(15)24)22(4,5)6)27-18-10-8-9-17(18)26-13-19(23)25-7/h11-12,17-18,24H,8-10,13H2,1-7H3/t17-,18-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate?
methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate has a molecular weight of 410.65 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylcyclopentyl]sulfanylacetate is sourced from PubChem (CID 15287671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).