[4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate

C22H34O5S — CID 14849541

About [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate

[4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate (PubChem CID 14849541) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate
• PubChem CID: 14849541
• Molecular Formula: C22H34O5S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.21
• IUPAC Name: [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate
• SMILES: CC(=O)Oc1c(C)c(C)c(O)c(C(C[C@@]2(C)COC(C)(C)O2)SC(C)C)c1C
• InChI: InChI=1S/C22H34O5S/c1-12(2)28-17(10-22(9)11-25-21(7,8)27-22)18-15(5)20(26-16(6)23)14(4)13(3)19(18)24/h12,17,24H,10-11H2,1-9H3/t17?,22-/m0/s1
• InChIKey: IHISWEGPAZQYEO-UGNFMNBCSA-N
• XLogP: 5.36
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate?

The IUPAC name of [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate (CID 14849541) is [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate.

What is the SMILES notation for [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate?

The canonical SMILES for [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate is CC(=O)Oc1c(C)c(C)c(O)c(C(C[C@@]2(C)COC(C)(C)O2)SC(C)C)c1C.

What is the InChIKey of [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate?

The InChIKey is IHISWEGPAZQYEO-UGNFMNBCSA-N. The full InChI is InChI=1S/C22H34O5S/c1-12(2)28-17(10-22(9)11-25-21(7,8)27-22)18-15(5)20(26-16(6)23)14(4)13(3)19(18)24/h12,17,24H,10-11H2,1-9H3/t17?,22-/m0/s1.

What are the key properties of [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate?

[4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate has a molecular weight of 410.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hydroxy-2,3,6-trimethyl-5-[1-propan-2-ylsulfanyl-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]phenyl] acetate is sourced from PubChem (CID 14849541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).