(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione

C12H18O3 — CID 163005387

IUPAC(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
SMILESCC=C(C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1C
InChIInChI=1S/C12H18O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-9H,1-5H3/t8-,9-/m0/s1
InChIKeyFCTVAZHNKONSMQ-IUCAKERBSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds1

About (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione

(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione (PubChem CID 163005387) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
PubChem CID163005387
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione
SMILESCC=C(C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1C
InChIInChI=1S/C12H18O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-9H,1-5H3/t8-,9-/m0/s1
InChIKeyFCTVAZHNKONSMQ-IUCAKERBSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione?
The IUPAC name of (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione (CID 163005387) is (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione.
What is the SMILES notation for (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione?
The canonical SMILES for (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione is CC=C(C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1C.
What is the InChIKey of (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione?
The InChIKey is FCTVAZHNKONSMQ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-9H,1-5H3/t8-,9-/m0/s1.
What are the key properties of (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione?
(5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione has a molecular weight of 210.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-but-2-en-2-yl-3,3,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 163005387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).