(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde

C8H12O — CID 162077883

IUPAC(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
SMILESCC1C[C@@H]2C(C=O)[C@@H]2C1
InChIInChI=1S/C8H12O/c1-5-2-6-7(3-5)8(6)4-9/h4-8H,2-3H2,1H3/t5?,6-,7+,8?
InChIKeyKEAIWHMVHFGCNF-XSHWGTKXSA-N
MW124.18 g/mol
LogP1.48
Rot. Bonds1

About (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde

(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde (PubChem CID 162077883) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde.

Molecular Properties

Compound Name(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
PubChem CID162077883
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
SMILESCC1C[C@@H]2C(C=O)[C@@H]2C1
InChIInChI=1S/C8H12O/c1-5-2-6-7(3-5)8(6)4-9/h4-8H,2-3H2,1H3/t5?,6-,7+,8?
InChIKeyKEAIWHMVHFGCNF-XSHWGTKXSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-methyltricyclo[3.3.0.02,4]octane
CID 154523020
(1R,6S)-bicyclo[4.1.0]heptane-7-carbaldehyde
CID 84647819
3-oxabicyclo[3.1.0]hexane-6-carbaldehyde
CID 58223476
(1S,2R,3R,4S)-3-methylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 131122970
formic acid;3-methylcyclobutan-1-ol
CID 175459565
1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 162270602
(1S,5R)-6-methylbicyclo[3.1.1]heptane-3-carbaldehyde
CID 88935864
(3S)-3-methylcyclopentane-1-carbaldehyde
CID 59953230
formic acid;3-methylcyclobutan-1-amine
CID 175472209
(1S,2R,3S)-2-bromo-3-methylcyclopropane-1-carbaldehyde
CID 101345044
bicyclo[2.2.1]heptane-2,3-dicarbaldehyde
CID 13411221
2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 22085162

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde?
The IUPAC name of (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde (CID 162077883) is (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde.
What is the SMILES notation for (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde?
The canonical SMILES for (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde is CC1C[C@@H]2C(C=O)[C@@H]2C1.
What is the InChIKey of (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde?
The InChIKey is KEAIWHMVHFGCNF-XSHWGTKXSA-N. The full InChI is InChI=1S/C8H12O/c1-5-2-6-7(3-5)8(6)4-9/h4-8H,2-3H2,1H3/t5?,6-,7+,8?.
What are the key properties of (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde?
(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde has a molecular weight of 124.18 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde is sourced from PubChem (CID 162077883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).