(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one

C11H18O3 — CID 59891852

IUPAC(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-6-9-7(2)10(13-4)8(3)11(12)14-9/h5-10H,1-4H3/b6-5+/t7-,8+,9+,10-/m0/s1
InChIKeyZUVNXPSTVCRUMT-NPQBZDQYSA-N
MW198.26 g/mol
LogP1.78
Rot. Bonds2

About (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one

(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one (PubChem CID 59891852) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
PubChem CID59891852
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one
SMILESC/C=C/[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-6-9-7(2)10(13-4)8(3)11(12)14-9/h5-10H,1-4H3/b6-5+/t7-,8+,9+,10-/m0/s1
InChIKeyZUVNXPSTVCRUMT-NPQBZDQYSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one (CID 59891852) is (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one is C/C=C/[C@H]1OC(=O)[C@H](C)[C@@H](OC)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
The InChIKey is ZUVNXPSTVCRUMT-NPQBZDQYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-9-7(2)10(13-4)8(3)11(12)14-9/h5-10H,1-4H3/b6-5+/t7-,8+,9+,10-/m0/s1.
What are the key properties of (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one?
(3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-methoxy-3,5-dimethyl-6-[(E)-prop-1-enyl]oxan-2-one is sourced from PubChem (CID 59891852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).