methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate

C15H26O5 — CID 59100011

IUPACmethyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate
SMILESCCC[C@H](/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO)CC(=O)OC
InChIInChI=1S/C15H26O5/c1-5-6-11(9-14(17)18-4)7-8-12-13(10-16)20-15(2,3)19-12/h7-8,11-13,16H,5-6,9-10H2,1-4H3/b8-7+/t11-,12+,13-/m1/s1
InChIKeyBGMJYFMRAPXKFX-SDEBKXSHSA-N
MW286.37 g/mol
LogP2.03
Rot. Bonds7

About methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate

methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate (PubChem CID 59100011) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate
PubChem CID59100011
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namemethyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate
SMILESCCC[C@H](/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO)CC(=O)OC
InChIInChI=1S/C15H26O5/c1-5-6-11(9-14(17)18-4)7-8-12-13(10-16)20-15(2,3)19-12/h7-8,11-13,16H,5-6,9-10H2,1-4H3/b8-7+/t11-,12+,13-/m1/s1
InChIKeyBGMJYFMRAPXKFX-SDEBKXSHSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-tetrahydro-furan-3-yl]-hept-5-enoic acid
CID 44393474
(Z)-7-[(2R,3S,4R)-4-Hydroxy-2-((E)-(R)-3-hydroxy-oct-1-enyl)-tetrahydro-furan-3-yl]-hept-5-enoic acid
CID 44393475
Aspergone E
CID 156581212
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-hydroxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
CID 24808220
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 11615686
(3aR,4R,7S,10Z,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11701927
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830522
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
(2S)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930511
(2R)-2-[(2R,5S)-5-(methoxymethoxymethyl)-3-methyl-2,5-dihydrofuran-2-yl]butanoic acid
CID 134930512
methyl (E,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 134971260

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate?
The IUPAC name of methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate (CID 59100011) is methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate.
What is the SMILES notation for methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate?
The canonical SMILES for methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate is CCC[C@H](/C=C/[C@@H]1OC(C)(C)O[C@@H]1CO)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate?
The InChIKey is BGMJYFMRAPXKFX-SDEBKXSHSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-6-11(9-14(17)18-4)7-8-12-13(10-16)20-15(2,3)19-12/h7-8,11-13,16H,5-6,9-10H2,1-4H3/b8-7+/t11-,12+,13-/m1/s1.
What are the key properties of methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate?
methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate has a molecular weight of 286.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate is sourced from PubChem (CID 59100011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).