(2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one

C15H26O6 — CID 135016081

IUPAC(2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one
SMILESCC1(C)OCC([C@@H](O)[C@H]2O[C@@](C)(C(C)(C)C)OCC2=O)O1
InChIInChI=1S/C15H26O6/c1-13(2,3)15(6)19-7-9(16)12(21-15)11(17)10-8-18-14(4,5)20-10/h10-12,17H,7-8H2,1-6H3/t10?,11-,12+,15+/m1/s1
InChIKeyJOMBGCWNKGCIFH-DYCTTXIQSA-N
MW302.37 g/mol
LogP1.25
Rot. Bonds2

About (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one

(2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one (PubChem CID 135016081) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one
PubChem CID135016081
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one
SMILESCC1(C)OCC([C@@H](O)[C@H]2O[C@@](C)(C(C)(C)C)OCC2=O)O1
InChIInChI=1S/C15H26O6/c1-13(2,3)15(6)19-7-9(16)12(21-15)11(17)10-8-18-14(4,5)20-10/h10-12,17H,7-8H2,1-6H3/t10?,11-,12+,15+/m1/s1
InChIKeyJOMBGCWNKGCIFH-DYCTTXIQSA-N
XLogP1.25
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one with MolForge

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Related Compounds

Turanose
CID 5460935
Trehalulose
CID 162104
Inulobiose
CID 21155828
1,4,5,6-Tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 219660
Pantoyllactone glucoside
CID 14701560
Pantoyl lactone glucoside
CID 57509446
3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
CID 17844179
1-Lactulose
CID 54118801
(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-3,3-dimethyloxan-4-one
CID 11973971
D-Araf(b1-1?)keto-Fru
CID 5460149
1-O-a-D-glucopyranosyl-D-fructose
CID 14149419
Glc(?1-1?)keto-Fru
CID 22797712

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one?
The IUPAC name of (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one (CID 135016081) is (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one.
What is the SMILES notation for (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one?
The canonical SMILES for (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one is CC1(C)OCC([C@@H](O)[C@H]2O[C@@](C)(C(C)(C)C)OCC2=O)O1.
What is the InChIKey of (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one?
The InChIKey is JOMBGCWNKGCIFH-DYCTTXIQSA-N. The full InChI is InChI=1S/C15H26O6/c1-13(2,3)15(6)19-7-9(16)12(21-15)11(17)10-8-18-14(4,5)20-10/h10-12,17H,7-8H2,1-6H3/t10?,11-,12+,15+/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one?
(2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one has a molecular weight of 302.37 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-4-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2-methyl-1,3-dioxan-5-one is sourced from PubChem (CID 135016081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).