(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde

C10H14O3 — CID 23514570

IUPAC(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC12CC[C@](C=O)(OC1=O)C2(C)C
InChIInChI=1S/C10H14O3/c1-8(2)9(3)4-5-10(8,6-11)13-7(9)12/h6H,4-5H2,1-3H3/t9?,10-/m1/s1
InChIKeyCDVYPTYIGPUXAR-QVDQXJPCSA-N
MW182.22 g/mol
LogP1.31
Rot. Bonds1

About (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde

(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 23514570) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID23514570
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC12CC[C@](C=O)(OC1=O)C2(C)C
InChIInChI=1S/C10H14O3/c1-8(2)9(3)4-5-10(8,6-11)13-7(9)12/h6H,4-5H2,1-3H3/t9?,10-/m1/s1
InChIKeyCDVYPTYIGPUXAR-QVDQXJPCSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde (CID 23514570) is (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde is CC12CC[C@](C=O)(OC1=O)C2(C)C.
What is the InChIKey of (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is CDVYPTYIGPUXAR-QVDQXJPCSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(2)9(3)4-5-10(8,6-11)13-7(9)12/h6H,4-5H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde?
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 23514570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).