6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one

C12H20O4 — CID 10421304

IUPAC6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-4-5-6-9(13)7-10-8-11(14)16-12(2,3)15-10/h8-9,13H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyBWLXPYLDFSTHQO-VIFPVBQESA-N
MW228.29 g/mol
LogP2.12
Rot. Bonds5

About 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 10421304) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID10421304
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-4-5-6-9(13)7-10-8-11(14)16-12(2,3)15-10/h8-9,13H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyBWLXPYLDFSTHQO-VIFPVBQESA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2S)-2-hydroxy-4-oxohex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 24864800
6-(2-hydroxy-3-phenylmethoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 15062403
2,2-dimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966591
6-[(2R,3S)-2-hydroxy-3-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11402205
2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
CID 102264383
6-[(Z,2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybut-3-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 134931361
6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 10608161
6-(2-ethenoxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 10978671
6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11655773
2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
CID 172776718
CID 172776718
1-(furan-2-yl)hexan-2-ol
CID 83171633

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 10421304) is 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one is CCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is BWLXPYLDFSTHQO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-9(13)7-10-8-11(14)16-12(2,3)15-10/h8-9,13H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 228.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10421304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).