(1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol

C9H14O3 — CID 59483219

IUPAC(1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol
SMILESC=C1C[C@]2(CO)O[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C9H14O3/c1-5-3-9(4-10)8(11)7(5)6(2)12-9/h6-8,10-11H,1,3-4H2,2H3/t6-,7-,8-,9+/m0/s1
InChIKeyPHINLZPRHZALAR-XSPKLOCKSA-N
MW170.21 g/mol
LogP0.07
Rot. Bonds1

About (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol

(1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol (PubChem CID 59483219) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol
PubChem CID59483219
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol
SMILESC=C1C[C@]2(CO)O[C@@H](C)[C@H]1[C@@H]2O
InChIInChI=1S/C9H14O3/c1-5-3-9(4-10)8(11)7(5)6(2)12-9/h6-8,10-11H,1,3-4H2,2H3/t6-,7-,8-,9+/m0/s1
InChIKeyPHINLZPRHZALAR-XSPKLOCKSA-N
XLogP0.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol (CID 59483219) is (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol is C=C1C[C@]2(CO)O[C@@H](C)[C@H]1[C@@H]2O.
What is the InChIKey of (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is PHINLZPRHZALAR-XSPKLOCKSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-3-9(4-10)8(11)7(5)6(2)12-9/h6-8,10-11H,1,3-4H2,2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol?
(1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 170.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S)-1-(hydroxymethyl)-3-methyl-5-methylidene-2-oxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 59483219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).