(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one

C8H12O2 — CID 155819952

IUPAC(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one
SMILESCO[C@@H]1C[C@H]2CC(=O)[C@H]2C1
InChIInChI=1S/C8H12O2/c1-10-6-2-5-3-8(9)7(5)4-6/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyQBAJRNUFNZSNTB-XVMARJQXSA-N
MW140.18 g/mol
LogP1.00
Rot. Bonds1

About (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one

(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one (PubChem CID 155819952) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one
PubChem CID155819952
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one
SMILESCO[C@@H]1C[C@H]2CC(=O)[C@H]2C1
InChIInChI=1S/C8H12O2/c1-10-6-2-5-3-8(9)7(5)4-6/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyQBAJRNUFNZSNTB-XVMARJQXSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one (CID 155819952) is (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one is CO[C@@H]1C[C@H]2CC(=O)[C@H]2C1.
What is the InChIKey of (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one?
The InChIKey is QBAJRNUFNZSNTB-XVMARJQXSA-N. The full InChI is InChI=1S/C8H12O2/c1-10-6-2-5-3-8(9)7(5)4-6/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one?
(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one has a molecular weight of 140.18 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 155819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).