(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde

C9H12O2 — CID 87172258

IUPAC(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde
SMILESO=C[C@@H]1CC2CC1[C@@H](C=O)C2
InChIInChI=1S/C9H12O2/c10-4-7-1-6-2-8(5-11)9(7)3-6/h4-9H,1-3H2/t6?,7-,8+,9?
InChIKeyYXUIJNOOEMAVQV-VGKQMMLZSA-N
MW152.19 g/mol
LogP1.05
Rot. Bonds2

About (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde

(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde (PubChem CID 87172258) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde.

Molecular Properties

Compound Name(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde
PubChem CID87172258
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde
SMILESO=C[C@@H]1CC2CC1[C@@H](C=O)C2
InChIInChI=1S/C9H12O2/c10-4-7-1-6-2-8(5-11)9(7)3-6/h4-9H,1-3H2/t6?,7-,8+,9?
InChIKeyYXUIJNOOEMAVQV-VGKQMMLZSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxybicyclo[3.2.1]octane-6-carbaldehyde
CID 149368057
trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde
CID 125425413
ethane;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 91434011
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
5-methyl-6-(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carbaldehyde
CID 122463235
2,3-dimethylcyclobutane-1-carbaldehyde
CID 54074602
cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde
CID 125425458
CID 100992015
CID 100992015
2-methylsulfanylcyclopropane-1-carbaldehyde
CID 54464986
cis-(1S,2R)-2-propan-2-ylcyclopropane-1-carbaldehyde
CID 124564061

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde?
The IUPAC name of (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde (CID 87172258) is (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde.
What is the SMILES notation for (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde?
The canonical SMILES for (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde is O=C[C@@H]1CC2CC1[C@@H](C=O)C2.
What is the InChIKey of (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde?
The InChIKey is YXUIJNOOEMAVQV-VGKQMMLZSA-N. The full InChI is InChI=1S/C9H12O2/c10-4-7-1-6-2-8(5-11)9(7)3-6/h4-9H,1-3H2/t6?,7-,8+,9?.
What are the key properties of (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde?
(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde is sourced from PubChem (CID 87172258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).