(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one

C14H20O3 — CID 134872537

IUPAC(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESC[C@@]1(COC2CCCCO2)[C@@H]2C=C[C@H]1CC2=O
InChIInChI=1S/C14H20O3/c1-14(9-17-13-4-2-3-7-16-13)10-5-6-11(14)12(15)8-10/h5-6,10-11,13H,2-4,7-9H2,1H3/t10-,11+,13?,14-/m0/s1
InChIKeyQJUJVQQUFZAWFJ-OWZDMKDPSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds3

About (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one

(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 134872537) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one
PubChem CID134872537
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESC[C@@]1(COC2CCCCO2)[C@@H]2C=C[C@H]1CC2=O
InChIInChI=1S/C14H20O3/c1-14(9-17-13-4-2-3-7-16-13)10-5-6-11(14)12(15)8-10/h5-6,10-11,13H,2-4,7-9H2,1H3/t10-,11+,13?,14-/m0/s1
InChIKeyQJUJVQQUFZAWFJ-OWZDMKDPSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one (CID 134872537) is (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one is C[C@@]1(COC2CCCCO2)[C@@H]2C=C[C@H]1CC2=O.
What is the InChIKey of (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is QJUJVQQUFZAWFJ-OWZDMKDPSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(9-17-13-4-2-3-7-16-13)10-5-6-11(14)12(15)8-10/h5-6,10-11,13H,2-4,7-9H2,1H3/t10-,11+,13?,14-/m0/s1.
What are the key properties of (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
(1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-7-methyl-7-(oxan-2-yloxymethyl)bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 134872537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).