(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione

C11H16O4 — CID 10560480

IUPAC(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@]1(COC)OC(=O)C(C)(C)C1=O
InChIInChI=1S/C11H16O4/c1-5-6-11(7-14-4)8(12)10(2,3)9(13)15-11/h5H,1,6-7H2,2-4H3/t11-/m0/s1
InChIKeyJMLLIUSRQBRMMY-NSHDSACASA-N
MW212.24 g/mol
LogP1.10
Rot. Bonds4

About (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione

(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione (PubChem CID 10560480) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione
PubChem CID10560480
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@]1(COC)OC(=O)C(C)(C)C1=O
InChIInChI=1S/C11H16O4/c1-5-6-11(7-14-4)8(12)10(2,3)9(13)15-11/h5H,1,6-7H2,2-4H3/t11-/m0/s1
InChIKeyJMLLIUSRQBRMMY-NSHDSACASA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione (CID 10560480) is (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione is C=CC[C@@]1(COC)OC(=O)C(C)(C)C1=O.
What is the InChIKey of (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione?
The InChIKey is JMLLIUSRQBRMMY-NSHDSACASA-N. The full InChI is InChI=1S/C11H16O4/c1-5-6-11(7-14-4)8(12)10(2,3)9(13)15-11/h5H,1,6-7H2,2-4H3/t11-/m0/s1.
What are the key properties of (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione?
(5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione has a molecular weight of 212.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(methoxymethyl)-3,3-dimethyl-5-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 10560480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).