1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one

C12H22O4 — CID 11333696

IUPAC1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C12H22O4/c1-7(2)11-9(4)10(14)6-12(15,16-11)5-8(3)13/h7,9-11,14-15H,5-6H2,1-4H3/t9-,10+,11+,12-/m0/s1
InChIKeyVTMCWZUNZFUEKV-QCNOEVLYSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds3

About 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one

1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one (PubChem CID 11333696) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
PubChem CID11333696
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1
InChIInChI=1S/C12H22O4/c1-7(2)11-9(4)10(14)6-12(15,16-11)5-8(3)13/h7,9-11,14-15H,5-6H2,1-4H3/t9-,10+,11+,12-/m0/s1
InChIKeyVTMCWZUNZFUEKV-QCNOEVLYSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2S,3R,4R)-4-hydroxy-6-methoxy-3-methyloxan-2-yl]propanoate
CID 102254197
2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59148848
4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
CID 91135529
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658
[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-ethyl-4,6-dihydroxyoxan-2-yl]-2,3-dihydroxypropyl] acetate
CID 91165515
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
CID 59002765
2,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 59559143
1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-2-one
CID 141440234
(4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one
CID 11105821
methyl (2R,4R,5R)-6-(3-azido-1,2-dihydroxypropyl)-2,4-dihydroxy-5-methyloxane-2-carboxylate
CID 157128293
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
CID 58083971

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one (CID 11333696) is 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one is CC(=O)C[C@@]1(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O1.
What is the InChIKey of 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one?
The InChIKey is VTMCWZUNZFUEKV-QCNOEVLYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7(2)11-9(4)10(14)6-12(15,16-11)5-8(3)13/h7,9-11,14-15H,5-6H2,1-4H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one?
1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one is sourced from PubChem (CID 11333696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).