(7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one

C9H12O2 — CID 45045314

IUPAC(7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESCOC[C@H]1C2C=CC1C(=O)C2
InChIInChI=1S/C9H12O2/c1-11-5-8-6-2-3-7(8)9(10)4-6/h2-3,6-8H,4-5H2,1H3/t6?,7?,8-/m0/s1
InChIKeyFAQMUJPTADIXNH-RRQHEKLDSA-N
MW152.19 g/mol
LogP1.02
Rot. Bonds2

About (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one

(7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one (PubChem CID 45045314) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one.

Molecular Properties

Compound Name(7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
PubChem CID45045314
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one
SMILESCOC[C@H]1C2C=CC1C(=O)C2
InChIInChI=1S/C9H12O2/c1-11-5-8-6-2-3-7(8)9(10)4-6/h2-3,6-8H,4-5H2,1H3/t6?,7?,8-/m0/s1
InChIKeyFAQMUJPTADIXNH-RRQHEKLDSA-N
XLogP1.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
The IUPAC name of (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one (CID 45045314) is (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one.
What is the SMILES notation for (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
The canonical SMILES for (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one is COC[C@H]1C2C=CC1C(=O)C2.
What is the InChIKey of (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
The InChIKey is FAQMUJPTADIXNH-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-5-8-6-2-3-7(8)9(10)4-6/h2-3,6-8H,4-5H2,1H3/t6?,7?,8-/m0/s1.
What are the key properties of (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one?
(7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(methoxymethyl)bicyclo[2.2.1]hept-5-en-2-one is sourced from PubChem (CID 45045314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).