(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H16O3 — CID 134970053

IUPAC(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@H]1C(=O)[C@H](C(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C11H16O3/c1-6(2)9-7-4-5-8(14-7)11(13-3)10(9)12/h4-9,11H,1-3H3/t7-,8+,9+,11-/m0/s1
InChIKeyOGSXZNAHCGSDKL-SJQPAMGKSA-N
MW196.25 g/mol
LogP1.18
Rot. Bonds2

About (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134970053) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134970053
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@H]1C(=O)[C@H](C(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C11H16O3/c1-6(2)9-7-4-5-8(14-7)11(13-3)10(9)12/h4-9,11H,1-3H3/t7-,8+,9+,11-/m0/s1
InChIKeyOGSXZNAHCGSDKL-SJQPAMGKSA-N
XLogP1.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134970053) is (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@@H]1C(=O)[C@H](C(C)C)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OGSXZNAHCGSDKL-SJQPAMGKSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(2)9-7-4-5-8(14-7)11(13-3)10(9)12/h4-9,11H,1-3H3/t7-,8+,9+,11-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134970053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).