(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one

C13H20O2 — CID 23650127

IUPAC(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one
SMILESC/C=C/[C@@H](OC)[C@H]1CCC[C@@]12CCC2=O
InChIInChI=1S/C13H20O2/c1-3-5-11(15-2)10-6-4-8-13(10)9-7-12(13)14/h3,5,10-11H,4,6-9H2,1-2H3/b5-3+/t10-,11-,13-/m1/s1
InChIKeyPALQTHBAIMRGHH-OHHHLRODSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds3

About (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one

(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one (PubChem CID 23650127) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one.

Molecular Properties

Compound Name(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one
PubChem CID23650127
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one
SMILESC/C=C/[C@@H](OC)[C@H]1CCC[C@@]12CCC2=O
InChIInChI=1S/C13H20O2/c1-3-5-11(15-2)10-6-4-8-13(10)9-7-12(13)14/h3,5,10-11H,4,6-9H2,1-2H3/b5-3+/t10-,11-,13-/m1/s1
InChIKeyPALQTHBAIMRGHH-OHHHLRODSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
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 (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one?
The IUPAC name of (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one (CID 23650127) is (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one.
What is the SMILES notation for (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one?
The canonical SMILES for (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one is C/C=C/[C@@H](OC)[C@H]1CCC[C@@]12CCC2=O.
What is the InChIKey of (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one?
The InChIKey is PALQTHBAIMRGHH-OHHHLRODSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-5-11(15-2)10-6-4-8-13(10)9-7-12(13)14/h3,5,10-11H,4,6-9H2,1-2H3/b5-3+/t10-,11-,13-/m1/s1.
What are the key properties of (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one?
(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one is sourced from PubChem (CID 23650127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).