3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one

C13H24O4 — CID 134853652

IUPAC3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
SMILESCC(=O)C(C)C1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C13H24O4/c1-7(2)12-8(3)11(15)6-13(16,17-12)9(4)10(5)14/h7-9,11-12,15-16H,6H2,1-5H3/t8-,9?,11+,12+,13?/m0/s1
InChIKeyIGMYEVWJGACJTI-RXZIFKAQSA-N
MW244.33 g/mol
LogP1.34
Rot. Bonds3

About 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one

3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one (PubChem CID 134853652) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one.

Molecular Properties

Compound Name3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
PubChem CID134853652
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
SMILESCC(=O)C(C)C1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C13H24O4/c1-7(2)12-8(3)11(15)6-13(16,17-12)9(4)10(5)14/h7-9,11-12,15-16H,6H2,1-5H3/t8-,9?,11+,12+,13?/m0/s1
InChIKeyIGMYEVWJGACJTI-RXZIFKAQSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
The IUPAC name of 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one (CID 134853652) is 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one.
What is the SMILES notation for 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
The canonical SMILES for 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one is CC(=O)C(C)C1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
The InChIKey is IGMYEVWJGACJTI-RXZIFKAQSA-N. The full InChI is InChI=1S/C13H24O4/c1-7(2)12-8(3)11(15)6-13(16,17-12)9(4)10(5)14/h7-9,11-12,15-16H,6H2,1-5H3/t8-,9?,11+,12+,13?/m0/s1.
What are the key properties of 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one?
3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one has a molecular weight of 244.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one is sourced from PubChem (CID 134853652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).