6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one

C20H28O4S — CID 11013971

IUPAC6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(C[C@@H](O)[C@H](Cc2ccccc2)SC(C)(C)C)O1
InChIInChI=1S/C20H28O4S/c1-19(2,3)25-17(11-14-9-7-6-8-10-14)16(21)12-15-13-18(22)24-20(4,5)23-15/h6-10,13,16-17,21H,11-12H2,1-5H3/t16-,17+/m1/s1
InChIKeyPMTJMCABHNDBBD-SJORKVTESA-N
MW364.51 g/mol
LogP4.07
Rot. Bonds6

About 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11013971) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11013971
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(C[C@@H](O)[C@H](Cc2ccccc2)SC(C)(C)C)O1
InChIInChI=1S/C20H28O4S/c1-19(2,3)25-17(11-14-9-7-6-8-10-14)16(21)12-15-13-18(22)24-20(4,5)23-15/h6-10,13,16-17,21H,11-12H2,1-5H3/t16-,17+/m1/s1
InChIKeyPMTJMCABHNDBBD-SJORKVTESA-N
XLogP4.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11013971) is 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(C[C@@H](O)[C@H](Cc2ccccc2)SC(C)(C)C)O1.
What is the InChIKey of 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is PMTJMCABHNDBBD-SJORKVTESA-N. The full InChI is InChI=1S/C20H28O4S/c1-19(2,3)25-17(11-14-9-7-6-8-10-14)16(21)12-15-13-18(22)24-20(4,5)23-15/h6-10,13,16-17,21H,11-12H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 364.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-3-tert-butylsulfanyl-2-hydroxy-4-phenylbutyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11013971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).