(6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one

C16H30O4 — CID 14358978

IUPAC(6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one
SMILESCCC1(CC)COC(C)(CCCC(=O)C[C@H](C)O)OC1
InChIInChI=1S/C16H30O4/c1-5-16(6-2)11-19-15(4,20-12-16)9-7-8-14(18)10-13(3)17/h13,17H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyVPJANVYGJQQNRV-ZDUSSCGKSA-N
MW286.41 g/mol
LogP3.07
Rot. Bonds8

About (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one

(6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one (PubChem CID 14358978) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one.

Molecular Properties

Compound Name(6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one
PubChem CID14358978
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one
SMILESCCC1(CC)COC(C)(CCCC(=O)C[C@H](C)O)OC1
InChIInChI=1S/C16H30O4/c1-5-16(6-2)11-19-15(4,20-12-16)9-7-8-14(18)10-13(3)17/h13,17H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyVPJANVYGJQQNRV-ZDUSSCGKSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one?
The IUPAC name of (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one (CID 14358978) is (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one.
What is the SMILES notation for (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one?
The canonical SMILES for (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one is CCC1(CC)COC(C)(CCCC(=O)C[C@H](C)O)OC1.
What is the InChIKey of (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one?
The InChIKey is VPJANVYGJQQNRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-16(6-2)11-19-15(4,20-12-16)9-7-8-14(18)10-13(3)17/h13,17H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one?
(6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one has a molecular weight of 286.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(5,5-diethyl-2-methyl-1,3-dioxan-2-yl)-6-hydroxyheptan-4-one is sourced from PubChem (CID 14358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).