6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H20O4 — CID 11402205

IUPAC6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CC[C@H](C)[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H20O4/c1-5-6-9(2)11(14)7-10-8-12(15)17-13(3,4)16-10/h5,8-9,11,14H,1,6-7H2,2-4H3/t9-,11+/m0/s1
InChIKeyWPZVCUVDYFIARF-GXSJLCMTSA-N
MW240.30 g/mol
LogP2.14
Rot. Bonds5

About 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11402205) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11402205
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CC[C@H](C)[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H20O4/c1-5-6-9(2)11(14)7-10-8-12(15)17-13(3,4)16-10/h5,8-9,11,14H,1,6-7H2,2-4H3/t9-,11+/m0/s1
InChIKeyWPZVCUVDYFIARF-GXSJLCMTSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11402205) is 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one is C=CC[C@H](C)[C@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is WPZVCUVDYFIARF-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-6-9(2)11(14)7-10-8-12(15)17-13(3,4)16-10/h5,8-9,11,14H,1,6-7H2,2-4H3/t9-,11+/m0/s1.
What are the key properties of 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 240.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11402205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).