methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C17H30O5 — CID 56957604

IUPACmethyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](C)CCC[C@H](C)CO
InChIInChI=1S/C17H30O5/c1-12(7-6-8-13(2)11-18)9-10-14-15(16(19)20-5)22-17(3,4)21-14/h9-10,12-15,18H,6-8,11H2,1-5H3/b10-9+/t12-,13+,14-,15-/m1/s1
InChIKeyPLCDSGKFLFJIML-GXMWYEJSSA-N
MW314.42 g/mol
LogP2.67
Rot. Bonds8

About methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 56957604) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID56957604
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namemethyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](C)CCC[C@H](C)CO
InChIInChI=1S/C17H30O5/c1-12(7-6-8-13(2)11-18)9-10-14-15(16(19)20-5)22-17(3,4)21-14/h9-10,12-15,18H,6-8,11H2,1-5H3/b10-9+/t12-,13+,14-,15-/m1/s1
InChIKeyPLCDSGKFLFJIML-GXMWYEJSSA-N
XLogP2.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

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
methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 56957768
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one
CID 102220972
(E,3R,4R,6R)-3-methoxy-4,6-dimethyl-5-oxo-8-[(1R,4S,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]non-7-enoic acid
CID 162410595
(E)-7-((4S,5R)-5-((S)-sec-butyl)-4-(methoxycarbonyl)-2-oxo-1,3-dioxolan-4-yl)-4-methylenehept-6-enoic acid
CID 165368367
methyl (3R)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
CID 59100017
methyl (3S)-3-[(E)-2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
CID 59100085
2-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethyl-10-hydroxy-2-methyl-4-methylidenedec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 89313870
methyl (3R)-3-[2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
CID 90742764
methyl (3S)-3-[2-[(4S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoate
CID 90784059
(2R,3R)-8-methyl-2-[(E)-prop-1-enyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 155005884

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 56957604) is methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](C)CCC[C@H](C)CO.
What is the InChIKey of methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is PLCDSGKFLFJIML-GXMWYEJSSA-N. The full InChI is InChI=1S/C17H30O5/c1-12(7-6-8-13(2)11-18)9-10-14-15(16(19)20-5)22-17(3,4)21-14/h9-10,12-15,18H,6-8,11H2,1-5H3/b10-9+/t12-,13+,14-,15-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 314.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 56957604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).