(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one

C12H16O2 — CID 131871729

IUPAC(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one
SMILESCO[C@]1(C2CC2)C(=O)[C@H]2CCC=C[C@H]21
InChIInChI=1S/C12H16O2/c1-14-12(8-6-7-8)10-5-3-2-4-9(10)11(12)13/h3,5,8-10H,2,4,6-7H2,1H3/t9-,10+,12-/m0/s1
InChIKeyMKPDCIWUVRZNQC-UMNHJUIQSA-N
MW192.26 g/mol
LogP1.95
Rot. Bonds2

About (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one

(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one (PubChem CID 131871729) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one
PubChem CID131871729
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one
SMILESCO[C@]1(C2CC2)C(=O)[C@H]2CCC=C[C@H]21
InChIInChI=1S/C12H16O2/c1-14-12(8-6-7-8)10-5-3-2-4-9(10)11(12)13/h3,5,8-10H,2,4,6-7H2,1H3/t9-,10+,12-/m0/s1
InChIKeyMKPDCIWUVRZNQC-UMNHJUIQSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.95
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 (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one?
The IUPAC name of (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one (CID 131871729) is (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one.
What is the SMILES notation for (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one?
The canonical SMILES for (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one is CO[C@]1(C2CC2)C(=O)[C@H]2CCC=C[C@H]21.
What is the InChIKey of (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one?
The InChIKey is MKPDCIWUVRZNQC-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H16O2/c1-14-12(8-6-7-8)10-5-3-2-4-9(10)11(12)13/h3,5,8-10H,2,4,6-7H2,1H3/t9-,10+,12-/m0/s1.
What are the key properties of (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one?
(1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one has a molecular weight of 192.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S)-8-cyclopropyl-8-methoxybicyclo[4.2.0]oct-2-en-7-one is sourced from PubChem (CID 131871729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).