(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol

C14H28O5S — CID 101439969

IUPAC(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol
SMILESC[C@@H]([C@@H](O)CS(=O)C(C)(C)C)[C@@H](O)CC1(C)OCCO1
InChIInChI=1S/C14H28O5S/c1-10(12(16)9-20(17)13(2,3)4)11(15)8-14(5)18-6-7-19-14/h10-12,15-16H,6-9H2,1-5H3/t10-,11+,12+,20?/m1/s1
InChIKeyTZVRDSROPQILJA-WDTPJJOGSA-N
MW308.44 g/mol
LogP1.04
Rot. Bonds6

About (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol

(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol (PubChem CID 101439969) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol
PubChem CID101439969
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol
SMILESC[C@@H]([C@@H](O)CS(=O)C(C)(C)C)[C@@H](O)CC1(C)OCCO1
InChIInChI=1S/C14H28O5S/c1-10(12(16)9-20(17)13(2,3)4)11(15)8-14(5)18-6-7-19-14/h10-12,15-16H,6-9H2,1-5H3/t10-,11+,12+,20?/m1/s1
InChIKeyTZVRDSROPQILJA-WDTPJJOGSA-N
XLogP1.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
The IUPAC name of (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol (CID 101439969) is (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol.
What is the SMILES notation for (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
The canonical SMILES for (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol is C[C@@H]([C@@H](O)CS(=O)C(C)(C)C)[C@@H](O)CC1(C)OCCO1.
What is the InChIKey of (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
The InChIKey is TZVRDSROPQILJA-WDTPJJOGSA-N. The full InChI is InChI=1S/C14H28O5S/c1-10(12(16)9-20(17)13(2,3)4)11(15)8-14(5)18-6-7-19-14/h10-12,15-16H,6-9H2,1-5H3/t10-,11+,12+,20?/m1/s1.
What are the key properties of (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol has a molecular weight of 308.44 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol is sourced from PubChem (CID 101439969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).