(1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde

C9H10O2 — CID 131057506

IUPAC(1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde
SMILESO=C[C@@H]1[C@H]2C=CC[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C9H10O2/c10-4-7-5-2-1-3-6(5)8-9(7)11-8/h1-2,4-9H,3H2/t5-,6+,7+,8-,9+/m0/s1
InChIKeySXWOCIPLETVWQO-JTPBWFLFSA-N
MW150.18 g/mol
LogP0.77
Rot. Bonds1

About (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde

(1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde (PubChem CID 131057506) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde
PubChem CID131057506
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde
SMILESO=C[C@@H]1[C@H]2C=CC[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C9H10O2/c10-4-7-5-2-1-3-6(5)8-9(7)11-8/h1-2,4-9H,3H2/t5-,6+,7+,8-,9+/m0/s1
InChIKeySXWOCIPLETVWQO-JTPBWFLFSA-N
XLogP0.77
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3bR,6aR)-2,3,3a,3b,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-7-carbaldehyde
CID 10749793
(5S)-bicyclo[3.1.0]hex-2-ene-6-carboxylic acid
CID 138580530
(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
CID 25138563
(1S,7S)-tricyclo[5.2.1.02,6]deca-3,8-dien-10-one
CID 102033792
5-methylcyclopent-2-ene-1-carbaldehyde
CID 75994699
tricyclo[5.4.0.02,8]undec-9-ene
CID 14143162
2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal
CID 170362856
4-methyltetracyclo[6.5.0.02,7.09,13]tridec-10-ene
CID 145186062
(1S,2S,6S,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 98111802
(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 45356248
formaldehyde;tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173371153
2-[(1R,5S,6S)-6-bicyclo[3.1.0]hex-2-enyl]-5,5-dimethyl-1,3-dioxane
CID 98200250

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde?
The IUPAC name of (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde (CID 131057506) is (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde.
What is the SMILES notation for (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde?
The canonical SMILES for (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde is O=C[C@@H]1[C@H]2C=CC[C@H]2[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde?
The InChIKey is SXWOCIPLETVWQO-JTPBWFLFSA-N. The full InChI is InChI=1S/C9H10O2/c10-4-7-5-2-1-3-6(5)8-9(7)11-8/h1-2,4-9H,3H2/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde?
(1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde has a molecular weight of 150.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,6S)-3-oxatricyclo[4.3.0.02,4]non-7-ene-5-carbaldehyde is sourced from PubChem (CID 131057506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).