(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde

C9H12O2 — CID 15599975

IUPAC(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC[C@@]1(C=O)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H12O2/c1-9(5-10)7-3-2-6(4-7)8(9)11/h5-7H,2-4H2,1H3/t6-,7+,9-/m0/s1
InChIKeyASIVJQHFZCLCEB-OOZYFLPDSA-N
MW152.19 g/mol
LogP1.19
Rot. Bonds1

About (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde

(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 15599975) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID15599975
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
SMILESC[C@@]1(C=O)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C9H12O2/c1-9(5-10)7-3-2-6(4-7)8(9)11/h5-7H,2-4H2,1H3/t6-,7+,9-/m0/s1
InChIKeyASIVJQHFZCLCEB-OOZYFLPDSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
CID 164833317
3,3-dihydroxybicyclo[2.2.1]heptan-2-one
CID 130030712
(1S,4R)-spiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-one
CID 130826859
(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 164833479
3-bromo-3-(methoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 164667910
(1S,4R)-3-bromo-3-[difluoro(methylsulfanyl)methyl]bicyclo[2.2.1]heptan-2-one
CID 11781090
(1R,3E,4R)-3-(fluoromethylidene)-2,2-dimethylbicyclo[2.2.1]heptane
CID 98125587
(1S,3Z,4S)-3-(fluoromethylidene)-2,2-dimethylbicyclo[2.2.1]heptane
CID 98125583
1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
CID 141341095
(Z)-[(1R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]methanesulfonyl chloride
CID 55279455
(2E)-2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 7324932

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde (CID 15599975) is (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde is C[C@@]1(C=O)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is ASIVJQHFZCLCEB-OOZYFLPDSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(5-10)7-3-2-6(4-7)8(9)11/h5-7H,2-4H2,1H3/t6-,7+,9-/m0/s1.
What are the key properties of (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde?
(1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-methyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 15599975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).