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

C16H28O5 — CID 59100085

IUPACmethyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
SMILESCCCC[C@H](/C=C/[C@@H]1OC(C)(C)OC1CO)CC(=O)OC
InChIInChI=1S/C16H28O5/c1-5-6-7-12(10-15(18)19-4)8-9-13-14(11-17)21-16(2,3)20-13/h8-9,12-14,17H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14?/m1/s1
InChIKeyISBAERKCNMLCSO-JMGFGJQHSA-N
MW300.40 g/mol
LogP2.42
Rot. Bonds8

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

methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate (PubChem CID 59100085) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
PubChem CID59100085
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Namemethyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
SMILESCCCC[C@H](/C=C/[C@@H]1OC(C)(C)OC1CO)CC(=O)OC
InChIInChI=1S/C16H28O5/c1-5-6-7-12(10-15(18)19-4)8-9-13-14(11-17)21-16(2,3)20-13/h8-9,12-14,17H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14?/m1/s1
InChIKeyISBAERKCNMLCSO-JMGFGJQHSA-N
XLogP2.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.42
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

Kericembrenolide D
CID 10317290
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CID 44393474
[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] hexanoate
CID 44567099
[(3aR,7aR)-6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl] octanoate
CID 44567100
(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
8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
[(3aS,4S,6Z,10Z,12S,14Z,15aS)-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 6439014
(4R,8E,10S,11R,12E,14R)-10-hydroxy-14-[(E,1R,2R)-1-hydroxy-2-methylhept-3-enyl]-4,11-dimethyl-5-methylidene-1-oxacyclotetradeca-8,12-dien-2-one
CID 10000481
(6-hydroxy-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a-yl) octanoate
CID 14237493
Amphidinolide J
CID 101644808
Chaetominin A
CID 146682829
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate
CID 163028954

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate?
The IUPAC name of methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate (CID 59100085) is methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate.
What is the SMILES notation for methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate?
The canonical SMILES for methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate is CCCC[C@H](/C=C/[C@@H]1OC(C)(C)OC1CO)CC(=O)OC.
What is the InChIKey of methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate?
The InChIKey is ISBAERKCNMLCSO-JMGFGJQHSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-6-7-12(10-15(18)19-4)8-9-13-14(11-17)21-16(2,3)20-13/h8-9,12-14,17H,5-7,10-11H2,1-4H3/b9-8+/t12-,13+,14?/m1/s1.
What are the key properties of methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate?
methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate has a molecular weight of 300.40 g/mol, XLogP of 2.42, 8 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)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate is sourced from PubChem (CID 59100085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).