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

C16H32O5S — CID 23649546

IUPAC(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
SMILESCCCC1(C[C@H](O)[C@@H](C)[C@H](O)C[S@@](=O)C(C)(C)C)OCCO1
InChIInChI=1S/C16H32O5S/c1-6-7-16(20-8-9-21-16)10-13(17)12(2)14(18)11-22(19)15(3,4)5/h12-14,17-18H,6-11H2,1-5H3/t12-,13+,14-,22-/m1/s1
InChIKeyRYICTXSLBJPAID-HXYKSKGESA-N
MW336.49 g/mol
LogP1.82
Rot. Bonds8

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

(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol (PubChem CID 23649546) has the molecular formula C16H32O5S and a molecular weight of 336.49 g/mol. Its IUPAC name is (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
PubChem CID23649546
Molecular FormulaC16H32O5S
Molecular Weight336.49 g/mol
Exact Mass336.20
IUPAC Name(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
SMILESCCCC1(C[C@H](O)[C@@H](C)[C@H](O)C[S@@](=O)C(C)(C)C)OCCO1
InChIInChI=1S/C16H32O5S/c1-6-7-16(20-8-9-21-16)10-13(17)12(2)14(18)11-22(19)15(3,4)5/h12-14,17-18H,6-11H2,1-5H3/t12-,13+,14-,22-/m1/s1
InChIKeyRYICTXSLBJPAID-HXYKSKGESA-N
XLogP1.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S,5R)-2-(3,7-dimethyloctylsulfonylmethyl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 5271288
(2R,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 139039147
(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 101439980
(1R,2R,3S)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 102178523
trans-(5S,8S)-2-methoxy-5,8-dimethyl-16-[(2S)-1-(thiolan-2-yl)propan-2-yl]-oxacyclohexadecan-6-ol
CID 71218759
(1R,2R,3R)-4-[(R)-tert-butylsulfinyl]-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 11617799
(1R,2R,3S)-4-[(R)-tert-butylsulfinyl]-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 11653743
(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
CID 11654644
(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 101439969
(2R,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 101439970
(2S,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 101439971
(2S,3R,4S)-1-tert-butylsulfinyl-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol
CID 101439972

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
The IUPAC name of (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol (CID 23649546) is (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol.
What is the SMILES notation for (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
The canonical SMILES for (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol is CCCC1(C[C@H](O)[C@@H](C)[C@H](O)C[S@@](=O)C(C)(C)C)OCCO1.
What is the InChIKey of (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
The InChIKey is RYICTXSLBJPAID-HXYKSKGESA-N. The full InChI is InChI=1S/C16H32O5S/c1-6-7-16(20-8-9-21-16)10-13(17)12(2)14(18)11-22(19)15(3,4)5/h12-14,17-18H,6-11H2,1-5H3/t12-,13+,14-,22-/m1/s1.
What are the key properties of (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol?
(2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol has a molecular weight of 336.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-[(R)-tert-butylsulfinyl]-3-methyl-5-(2-propyl-1,3-dioxolan-2-yl)pentane-2,4-diol is sourced from PubChem (CID 23649546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).