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

C13H18O5 — CID 11172827

IUPAC6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC#CC[C@@H](O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H18O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h1,8-10,14-15H,5-7H2,2-3H3/t9-,10-/m1/s1
InChIKeyAFBUIHAXMRUNQA-NXEZZACHSA-N
MW254.28 g/mol
LogP0.71
Rot. Bonds5

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

6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11172827) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11172827
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESC#CC[C@@H](O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H18O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h1,8-10,14-15H,5-7H2,2-3H3/t9-,10-/m1/s1
InChIKeyAFBUIHAXMRUNQA-NXEZZACHSA-N
XLogP0.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

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Related Compounds

6-(6-Hydroxyhexyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 14962068
6-[(2R)-2-hydroxyhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864970
6-[(2S)-2-hydroxynonyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 102301597
6-[(2S)-2-hydroxyundecyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 134930812
(-)-2,2-Dimethyl-6-(4-hydroxypentyl)-1,3-dioxin-4-one
CID 14559529
2-[(2S)-2-hydroxyhexyl]-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 9970261
6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10083097
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
6-[(4R)-4-hydroxy-2-oxohept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11161079
6-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11199485
(2R)-2-[(2R)-2-hydroxypent-4-ynyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one
CID 11241916
6-(2-Hydroxynonyl)-2,2-dimethyl-2H,4H-1,3-dioxin-4-one
CID 71361992

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11172827) is 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is C#CC[C@@H](O)C[C@@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is AFBUIHAXMRUNQA-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-9(14)6-10(15)7-11-8-12(16)18-13(2,3)17-11/h1,8-10,14-15H,5-7H2,2-3H3/t9-,10-/m1/s1.
What are the key properties of 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 254.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R)-2,4-dihydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11172827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).