4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol

C11H20O3 — CID 67903673

IUPAC4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
SMILESOCCCC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C11H20O3/c12-6-2-1-3-8-9(7-13)11-5-4-10(8)14-11/h8-13H,1-7H2/t8-,9+,10-,11+/m0/s1
InChIKeySKBKCBYJNZTCLS-ZRUFSTJUSA-N
MW200.28 g/mol
LogP0.93
Rot. Bonds5

About 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol

4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol (PubChem CID 67903673) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
PubChem CID67903673
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol
SMILESOCCCC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C11H20O3/c12-6-2-1-3-8-9(7-13)11-5-4-10(8)14-11/h8-13H,1-7H2/t8-,9+,10-,11+/m0/s1
InChIKeySKBKCBYJNZTCLS-ZRUFSTJUSA-N
XLogP0.93
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol?
The IUPAC name of 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol (CID 67903673) is 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol?
The canonical SMILES for 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol is OCCCC[C@H]1[C@@H](CO)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol?
The InChIKey is SKBKCBYJNZTCLS-ZRUFSTJUSA-N. The full InChI is InChI=1S/C11H20O3/c12-6-2-1-3-8-9(7-13)11-5-4-10(8)14-11/h8-13H,1-7H2/t8-,9+,10-,11+/m0/s1.
What are the key properties of 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol?
4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol has a molecular weight of 200.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3S,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]butan-1-ol is sourced from PubChem (CID 67903673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).