(2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one

C10H16O3 — CID 118423574

IUPAC(2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one
SMILESC=CCC[C@H]1OC(=O)[C@@H](C)[C@H](C)O1
InChIInChI=1S/C10H16O3/c1-4-5-6-9-12-8(3)7(2)10(11)13-9/h4,7-9H,1,5-6H2,2-3H3/t7-,8-,9+/m0/s1
InChIKeyNHTDKLBRHWGOIV-XHNCKOQMSA-N
MW184.23 g/mol
LogP1.88
Rot. Bonds3

About (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one

(2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one (PubChem CID 118423574) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one
PubChem CID118423574
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one
SMILESC=CCC[C@H]1OC(=O)[C@@H](C)[C@H](C)O1
InChIInChI=1S/C10H16O3/c1-4-5-6-9-12-8(3)7(2)10(11)13-9/h4,7-9H,1,5-6H2,2-3H3/t7-,8-,9+/m0/s1
InChIKeyNHTDKLBRHWGOIV-XHNCKOQMSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.88
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 (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one?
The IUPAC name of (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one (CID 118423574) is (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one.
What is the SMILES notation for (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one?
The canonical SMILES for (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one is C=CCC[C@H]1OC(=O)[C@@H](C)[C@H](C)O1.
What is the InChIKey of (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one?
The InChIKey is NHTDKLBRHWGOIV-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-9-12-8(3)7(2)10(11)13-9/h4,7-9H,1,5-6H2,2-3H3/t7-,8-,9+/m0/s1.
What are the key properties of (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one?
(2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one has a molecular weight of 184.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-2-but-3-enyl-5,6-dimethyl-1,3-dioxan-4-one is sourced from PubChem (CID 118423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).