[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate

C15H26O5 — CID 134858909

IUPAC[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC/C=C/[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C15H26O5/c1-11(18-12(2)17)8-6-5-7-9-13-14(10-16)20-15(3,4)19-13/h7,9,11,13-14,16H,5-6,8,10H2,1-4H3/b9-7+/t11-,13+,14-/m0/s1
InChIKeyWTTCNDOFMNDXTD-YKAZDOJLSA-N
MW286.37 g/mol
LogP2.18
Rot. Bonds7

About [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate

[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate (PubChem CID 134858909) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
PubChem CID134858909
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCC/C=C/[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C15H26O5/c1-11(18-12(2)17)8-6-5-7-9-13-14(10-16)20-15(3,4)19-13/h7,9,11,13-14,16H,5-6,8,10H2,1-4H3/b9-7+/t11-,13+,14-/m0/s1
InChIKeyWTTCNDOFMNDXTD-YKAZDOJLSA-N
XLogP2.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate
CID 134858907
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 101368208
[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 15283501
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
(E,2R)-7-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 101401637
[(2R)-tridec-10-en-2-yl] acetate
CID 173369884
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[(E,2R)-8-[(1S,3R)-3-chlorocyclopentyl]oct-7-en-2-yl] acetate
CID 143814921
[(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]methanol
CID 11217670

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate?
The IUPAC name of [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate (CID 134858909) is [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate is CC(=O)O[C@@H](C)CCC/C=C/[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate?
The InChIKey is WTTCNDOFMNDXTD-YKAZDOJLSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(18-12(2)17)8-6-5-7-9-13-14(10-16)20-15(3,4)19-13/h7,9,11,13-14,16H,5-6,8,10H2,1-4H3/b9-7+/t11-,13+,14-/m0/s1.
What are the key properties of [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate?
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate has a molecular weight of 286.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate is sourced from PubChem (CID 134858909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).