3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid

C12H22O4 — CID 134892679

IUPAC3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid
SMILESCC(C)C1CC[C@@H](O)[C@](C)(CCC(=O)O)O1
InChIInChI=1S/C12H22O4/c1-8(2)9-4-5-10(13)12(3,16-9)7-6-11(14)15/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t9?,10-,12+/m1/s1
InChIKeyHJRXELFURKNPGH-YWTFCRFGSA-N
MW230.30 g/mol
LogP1.81
Rot. Bonds4

About 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid

3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid (PubChem CID 134892679) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid
PubChem CID134892679
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid
SMILESCC(C)C1CC[C@@H](O)[C@](C)(CCC(=O)O)O1
InChIInChI=1S/C12H22O4/c1-8(2)9-4-5-10(13)12(3,16-9)7-6-11(14)15/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t9?,10-,12+/m1/s1
InChIKeyHJRXELFURKNPGH-YWTFCRFGSA-N
XLogP1.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Takinolide dimer
CID 44222047
Tanikolide
CID 5276592
2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate
CID 44152234
(-)-Erythronolide B
CID 441113
Tanikolide dimer
CID 46886715
Malyngolide dimer
CID 46211780
Malyngolide
CID 155655
Botcinin H
CID 11529345
6-(Hydroxymethyl)-3-methyl-6-nonyloxan-2-one
CID 10423283
6-(Hydroxymethyl)-6-undecyloxan-2-one
CID 11832971
Communiol A
CID 10104743
Dihydro Mupirocin
CID 445603

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid (CID 134892679) is 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid is CC(C)C1CC[C@@H](O)[C@](C)(CCC(=O)O)O1.
What is the InChIKey of 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid?
The InChIKey is HJRXELFURKNPGH-YWTFCRFGSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)9-4-5-10(13)12(3,16-9)7-6-11(14)15/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t9?,10-,12+/m1/s1.
What are the key properties of 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid?
3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid has a molecular weight of 230.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-hydroxy-2-methyl-6-propan-2-yloxan-2-yl]propanoic acid is sourced from PubChem (CID 134892679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).