1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone

C17H30O4 — CID 11312571

IUPAC1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone
SMILESC=C[C@@H](C)CCC[C@@](C)(O)[C@H]1C[C@@H](C(C)=O)OC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-7-12(2)9-8-10-17(6,19)15-11-14(13(3)18)20-16(4,5)21-15/h7,12,14-15,19H,1,8-11H2,2-6H3/t12-,14+,15-,17-/m1/s1
InChIKeyRACBZNVYDFPJOO-DUFGSWQCSA-N
MW298.42 g/mol
LogP3.23
Rot. Bonds7

About 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone

1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone (PubChem CID 11312571) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone
PubChem CID11312571
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone
SMILESC=C[C@@H](C)CCC[C@@](C)(O)[C@H]1C[C@@H](C(C)=O)OC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-7-12(2)9-8-10-17(6,19)15-11-14(13(3)18)20-16(4,5)21-15/h7,12,14-15,19H,1,8-11H2,2-6H3/t12-,14+,15-,17-/m1/s1
InChIKeyRACBZNVYDFPJOO-DUFGSWQCSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hexyl linoleoyl xyloside
CID 129829838
methyl (3S,4R,5R,6R)-4-acetyloxy-2-hydroxy-5-methyl-3-prop-2-enyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178399
2-ethenyl-1,6-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione
CID 140557629
2-ethenyl-1,6-bis[(3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione
CID 145725300
2-ethenyl-1,10-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]decane-1,10-dione
CID 145725301
2-ethenyl-1,6-bis[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,6-dione
CID 145725302
(2R)-2-(1,3-dioxolan-2-ylmethyl)-3-methyl-6-prop-2-enyloxane-2-carboxylic acid
CID 170434447
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-prop-2-enyloxane-2-carboxylic acid
CID 175984836
(2R)-1-[(4R,5R)-5-[(2S,3R,4S)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2-methylpentan-3-one
CID 10969455
(6R)-1-[(4S,6S)-2,2-dimethyl-6-pent-4-enyl-1,3-dioxan-4-yl]-6-[(4R,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-3-one
CID 72701390

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone?
The IUPAC name of 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone (CID 11312571) is 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone is C=C[C@@H](C)CCC[C@@](C)(O)[C@H]1C[C@@H](C(C)=O)OC(C)(C)O1.
What is the InChIKey of 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone?
The InChIKey is RACBZNVYDFPJOO-DUFGSWQCSA-N. The full InChI is InChI=1S/C17H30O4/c1-7-12(2)9-8-10-17(6,19)15-11-14(13(3)18)20-16(4,5)21-15/h7,12,14-15,19H,1,8-11H2,2-6H3/t12-,14+,15-,17-/m1/s1.
What are the key properties of 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone?
1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone has a molecular weight of 298.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6R)-6-[(2R,6S)-2-hydroxy-6-methyloct-7-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]ethanone is sourced from PubChem (CID 11312571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).