(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol

C12H20O5 — CID 71175399

IUPAC(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol
SMILESCC(C)(O)[C@@H](O)OC1C2CC3C(O)OC1C3C2
InChIInChI=1S/C12H20O5/c1-12(2,15)11(14)17-8-5-3-6-7(4-5)10(13)16-9(6)8/h5-11,13-15H,3-4H2,1-2H3/t5?,6?,7?,8?,9?,10?,11-/m0/s1
InChIKeySALCLDLCUOLJOJ-FZSCUPESSA-N
MW244.29 g/mol
LogP-0.17
Rot. Bonds3

About (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol

(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol (PubChem CID 71175399) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol
PubChem CID71175399
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol
SMILESCC(C)(O)[C@@H](O)OC1C2CC3C(O)OC1C3C2
InChIInChI=1S/C12H20O5/c1-12(2,15)11(14)17-8-5-3-6-7(4-5)10(13)16-9(6)8/h5-11,13-15H,3-4H2,1-2H3/t5?,6?,7?,8?,9?,10?,11-/m0/s1
InChIKeySALCLDLCUOLJOJ-FZSCUPESSA-N
XLogP-0.17
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol?
The IUPAC name of (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol (CID 71175399) is (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol.
What is the SMILES notation for (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol?
The canonical SMILES for (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol is CC(C)(O)[C@@H](O)OC1C2CC3C(O)OC1C3C2.
What is the InChIKey of (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol?
The InChIKey is SALCLDLCUOLJOJ-FZSCUPESSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2,15)11(14)17-8-5-3-6-7(4-5)10(13)16-9(6)8/h5-11,13-15H,3-4H2,1-2H3/t5?,6?,7?,8?,9?,10?,11-/m0/s1.
What are the key properties of (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol?
(1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol has a molecular weight of 244.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-methylpropane-1,2-diol is sourced from PubChem (CID 71175399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).