3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

C11H18O5 — CID 70510511

IUPAC3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCOC12CC[C@H](O1)C(C)(CCC(=O)O)OC2
InChIInChI=1S/C11H18O5/c1-10(5-4-9(12)13)8-3-6-11(14-2,16-8)7-15-10/h8H,3-7H2,1-2H3,(H,12,13)/t8-,10?,11?/m0/s1
InChIKeyPLLVGBSJGRZAHW-PUSIOWJLSA-N
MW230.26 g/mol
LogP1.16
Rot. Bonds4

About 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid

3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (PubChem CID 70510511) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
PubChem CID70510511
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid
SMILESCOC12CC[C@H](O1)C(C)(CCC(=O)O)OC2
InChIInChI=1S/C11H18O5/c1-10(5-4-9(12)13)8-3-6-11(14-2,16-8)7-15-10/h8H,3-7H2,1-2H3,(H,12,13)/t8-,10?,11?/m0/s1
InChIKeyPLLVGBSJGRZAHW-PUSIOWJLSA-N
XLogP1.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The IUPAC name of 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid (CID 70510511) is 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The canonical SMILES for 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is COC12CC[C@H](O1)C(C)(CCC(=O)O)OC2.
What is the InChIKey of 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
The InChIKey is PLLVGBSJGRZAHW-PUSIOWJLSA-N. The full InChI is InChI=1S/C11H18O5/c1-10(5-4-9(12)13)8-3-6-11(14-2,16-8)7-15-10/h8H,3-7H2,1-2H3,(H,12,13)/t8-,10?,11?/m0/s1.
What are the key properties of 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid?
3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-5-methoxy-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]propanoic acid is sourced from PubChem (CID 70510511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).