6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H16O5 — CID 11161079

IUPAC6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC#CC[C@@H](O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h1,8-9,14H,5-7H2,2-3H3/t9-/m1/s1
InChIKeyWLJMLJLFZWWODE-SECBINFHSA-N
MW252.27 g/mol
LogP0.91
Rot. Bonds5

About 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11161079) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11161079
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC#CC[C@@H](O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H16O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h1,8-9,14H,5-7H2,2-3H3/t9-/m1/s1
InChIKeyWLJMLJLFZWWODE-SECBINFHSA-N
XLogP0.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11172827
(2R)-2-[(2R)-2-hydroxypent-4-ynyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one
CID 11241916
6-[(E)-4-hydroxy-2-oxohept-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 25033609

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11161079) is 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is C#CC[C@@H](O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is WLJMLJLFZWWODE-SECBINFHSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h1,8-9,14H,5-7H2,2-3H3/t9-/m1/s1.
What are the key properties of 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 252.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11161079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).