1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol

C10H16O3 — CID 130992163

IUPAC1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol
SMILESCCC(O)[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H16O3/c1-2-7(12)10-6(5-11)8-3-4-9(10)13-8/h3-4,6-12H,2,5H2,1H3/t6-,7?,8-,9+,10+/m1/s1
InChIKeyJPOOFTSEVFQFLT-RAQKFEALSA-N
MW184.23 g/mol
LogP0.32
Rot. Bonds3

About 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol

1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol (PubChem CID 130992163) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol
PubChem CID130992163
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol
SMILESCCC(O)[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H16O3/c1-2-7(12)10-6(5-11)8-3-4-9(10)13-8/h3-4,6-12H,2,5H2,1H3/t6-,7?,8-,9+,10+/m1/s1
InChIKeyJPOOFTSEVFQFLT-RAQKFEALSA-N
XLogP0.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-[(1S)-1-hydroxypropyl]oxolane-2,3,4-triol
CID 138717575
tridec-2-ene-1,10,11-triol
CID 163934524
2-(2-methylbutanoyloxy)ethyl 3-(hydroperoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20761284
(1R)-1-[(2R,3R)-3-[(Z)-hept-1-enyl]oxiran-2-yl]hexan-1-ol
CID 102277022
2-(1-hydroxypropyl)oxolan-3-ol
CID 20736976
(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-en-1-ol
CID 11768991
cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70117456
(2S)-2-[(E,1S)-1-hydroxydec-4-enyl]-2H-furan-5-one
CID 101053591
(2S,3R,4R,5S,6R)-2-[(E,3S,4R)-3-amino-4-hydroxynonadec-5-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11751518
(4R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130349286
[(1S,2R,5R,6S,7S,8R)-8-(hydroxymethyl)-7-tricyclo[4.2.2.02,5]deca-3,9-dienyl]methanol
CID 98503945
butane-1,4-diol;propane-1,1-diol
CID 122480179

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol?
The IUPAC name of 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol (CID 130992163) is 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol.
What is the SMILES notation for 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol?
The canonical SMILES for 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol is CCC(O)[C@@H]1[C@H](CO)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol?
The InChIKey is JPOOFTSEVFQFLT-RAQKFEALSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-7(12)10-6(5-11)8-3-4-9(10)13-8/h3-4,6-12H,2,5H2,1H3/t6-,7?,8-,9+,10+/m1/s1.
What are the key properties of 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol?
1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol has a molecular weight of 184.23 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R,4R)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]propan-1-ol is sourced from PubChem (CID 130992163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).