About (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one (PubChem CID 54688037) has the molecular formula C30H38O5S
and a molecular weight of 510.70 g/mol. Its IUPAC name is (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one.
Molecular Properties
| Compound Name | (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one |
|---|
| PubChem CID | 54688037 |
|---|
| Molecular Formula | C30H38O5S |
|---|
| Molecular Weight | 510.70 g/mol |
|---|
| Exact Mass | 510.24 |
|---|
| IUPAC Name | (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one |
|---|
| SMILES | Cc1cc(SC2=C(O)C[C@@](CCc3cccc(O)c3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO |
|---|
| InChI | InChI=1S/C30H38O5S/c1-19-14-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-9-5-6-10-22)13-12-20-8-7-11-23(32)15-20/h7-8,11,14-16,22,31-33H,5-6,9-10,12-13,17-18H2,1-4H3/t30-/m0/s1 |
|---|
| InChIKey | RNAHYDYIOWBMRG-PMERELPUSA-N |
|---|
| XLogP | 6.86 |
|---|
| TPSA | 86.99 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 510.70 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The IUPAC name of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one (CID 54688037) is (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The canonical SMILES for (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one is Cc1cc(SC2=C(O)C[C@@](CCc3cccc(O)c3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
The InChIKey is RNAHYDYIOWBMRG-PMERELPUSA-N. The full InChI is InChI=1S/C30H38O5S/c1-19-14-26(24(29(2,3)4)16-21(19)18-31)36-27-25(33)17-30(35-28(27)34,22-9-5-6-10-22)13-12-20-8-7-11-23(32)15-20/h7-8,11,14-16,22,31-33H,5-6,9-10,12-13,17-18H2,1-4H3/t30-/m0/s1.
What are the key properties of (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one?
(2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one has a molecular weight of 510.70 g/mol, XLogP of 6.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopentyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54688037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).