(1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one

C9H14O2 — CID 131047719

IUPAC(1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one
SMILESCCO[C@@H]1C(=O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C9H14O2/c1-2-11-9-7-5-3-4-6(7)8(9)10/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1
InChIKeyZHDYRGLPRDUAMJ-FJXKBIBVSA-N
MW154.21 g/mol
LogP1.39
Rot. Bonds2

About (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one

(1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one (PubChem CID 131047719) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one
PubChem CID131047719
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one
SMILESCCO[C@@H]1C(=O)[C@@H]2CCC[C@H]12
InChIInChI=1S/C9H14O2/c1-2-11-9-7-5-3-4-6(7)8(9)10/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1
InChIKeyZHDYRGLPRDUAMJ-FJXKBIBVSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one (CID 131047719) is (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one is CCO[C@@H]1C(=O)[C@@H]2CCC[C@H]12.
What is the InChIKey of (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one?
The InChIKey is ZHDYRGLPRDUAMJ-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-11-9-7-5-3-4-6(7)8(9)10/h6-7,9H,2-5H2,1H3/t6-,7+,9+/m1/s1.
What are the key properties of (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one?
(1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one has a molecular weight of 154.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-ethoxybicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 131047719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).