(1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one

C14H20O3 — CID 135043970

IUPAC(1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one
SMILESCOCOCC1=C2CCC(=O)C[C@@]2(C)[C@@H]2C[C@H]12
InChIInChI=1S/C14H20O3/c1-14-6-9(15)3-4-12(14)11(7-17-8-16-2)10-5-13(10)14/h10,13H,3-8H2,1-2H3/t10-,13-,14-/m1/s1
InChIKeyXUVKJJULPPNIEE-LERXQTSPSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds4

About (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one

(1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one (PubChem CID 135043970) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one.

Molecular Properties

Compound Name(1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one
PubChem CID135043970
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one
SMILESCOCOCC1=C2CCC(=O)C[C@@]2(C)[C@@H]2C[C@H]12
InChIInChI=1S/C14H20O3/c1-14-6-9(15)3-4-12(14)11(7-17-8-16-2)10-5-13(10)14/h10,13H,3-8H2,1-2H3/t10-,13-,14-/m1/s1
InChIKeyXUVKJJULPPNIEE-LERXQTSPSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one?
The IUPAC name of (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one (CID 135043970) is (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one.
What is the SMILES notation for (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one?
The canonical SMILES for (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one is COCOCC1=C2CCC(=O)C[C@@]2(C)[C@@H]2C[C@H]12.
What is the InChIKey of (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one?
The InChIKey is XUVKJJULPPNIEE-LERXQTSPSA-N. The full InChI is InChI=1S/C14H20O3/c1-14-6-9(15)3-4-12(14)11(7-17-8-16-2)10-5-13(10)14/h10,13H,3-8H2,1-2H3/t10-,13-,14-/m1/s1.
What are the key properties of (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one?
(1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bS,6aS)-6-(methoxymethoxymethyl)-1b-methyl-1,1a,2,4,5,6a-hexahydrocyclopropa[a]inden-3-one is sourced from PubChem (CID 135043970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).