(2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol

C20H32O5S2 — CID 134879137

IUPAC(2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol
SMILESCCSC(SCC)[C@H](O)[C@@H](OCc1ccccc1)C(O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H32O5S2/c1-5-26-19(27-6-2)17(22)18(23-12-14-10-8-7-9-11-14)16(21)15-13-24-20(3,4)25-15/h7-11,15-19,21-22H,5-6,12-13H2,1-4H3/t15-,16?,17+,18-/m0/s1
InChIKeyIRGUFMMWXJAZLT-WOPUZOFWSA-N
MW416.61 g/mol
LogP3.28
Rot. Bonds11

About (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol

(2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol (PubChem CID 134879137) has the molecular formula C20H32O5S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol
PubChem CID134879137
Molecular FormulaC20H32O5S2
Molecular Weight416.61 g/mol
Exact Mass416.17
IUPAC Name(2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol
SMILESCCSC(SCC)[C@H](O)[C@@H](OCc1ccccc1)C(O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H32O5S2/c1-5-26-19(27-6-2)17(22)18(23-12-14-10-8-7-9-11-14)16(21)15-13-24-20(3,4)25-15/h7-11,15-19,21-22H,5-6,12-13H2,1-4H3/t15-,16?,17+,18-/m0/s1
InChIKeyIRGUFMMWXJAZLT-WOPUZOFWSA-N
XLogP3.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol?
The IUPAC name of (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol (CID 134879137) is (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol.
What is the SMILES notation for (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol?
The canonical SMILES for (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol is CCSC(SCC)[C@H](O)[C@@H](OCc1ccccc1)C(O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol?
The InChIKey is IRGUFMMWXJAZLT-WOPUZOFWSA-N. The full InChI is InChI=1S/C20H32O5S2/c1-5-26-19(27-6-2)17(22)18(23-12-14-10-8-7-9-11-14)16(21)15-13-24-20(3,4)25-15/h7-11,15-19,21-22H,5-6,12-13H2,1-4H3/t15-,16?,17+,18-/m0/s1.
What are the key properties of (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol?
(2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol has a molecular weight of 416.61 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-bis(ethylsulfanyl)-2-phenylmethoxybutane-1,3-diol is sourced from PubChem (CID 134879137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).