(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one

C11H18O3 — CID 91180087

IUPAC(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one
SMILESC=C[C@H](OC)C1OC(=O)C(C)C[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-9(13-4)10-7(2)6-8(3)11(12)14-10/h5,7-10H,1,6H2,2-4H3/t7-,8?,9+,10?/m1/s1
InChIKeyKXSBQKLBDWWYJI-RJQCTPFPSA-N
MW198.26 g/mol
LogP1.78
Rot. Bonds3

About (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one

(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one (PubChem CID 91180087) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one
PubChem CID91180087
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one
SMILESC=C[C@H](OC)C1OC(=O)C(C)C[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-9(13-4)10-7(2)6-8(3)11(12)14-10/h5,7-10H,1,6H2,2-4H3/t7-,8?,9+,10?/m1/s1
InChIKeyKXSBQKLBDWWYJI-RJQCTPFPSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.78
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 (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one (CID 91180087) is (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one is C=C[C@H](OC)C1OC(=O)C(C)C[C@H]1C.
What is the InChIKey of (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one?
The InChIKey is KXSBQKLBDWWYJI-RJQCTPFPSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-9(13-4)10-7(2)6-8(3)11(12)14-10/h5,7-10H,1,6H2,2-4H3/t7-,8?,9+,10?/m1/s1.
What are the key properties of (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one?
(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 91180087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).