methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate

C23H38O6 — CID 100917879

IUPACmethyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate
SMILESC=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCC(=O)OC(C)(C)C
InChIInChI=1S/C23H38O6/c1-10-17(3)19-23(20(25)26-9,29-22(7,8)28-19)15-11-12-16(2)13-14-18(24)27-21(4,5)6/h11,15,17,19H,2,10,12-14H2,1,3-9H3/b15-11+/t17-,19+,23-/m0/s1
InChIKeyWTAGWCUJOJUHKQ-OHAKYWTRSA-N
MW410.55 g/mol
LogP4.72
Rot. Bonds9

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate (PubChem CID 100917879) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate
PubChem CID100917879
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate
SMILESC=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCC(=O)OC(C)(C)C
InChIInChI=1S/C23H38O6/c1-10-17(3)19-23(20(25)26-9,29-22(7,8)28-19)15-11-12-16(2)13-14-18(24)27-21(4,5)6/h11,15,17,19H,2,10,12-14H2,1,3-9H3/b15-11+/t17-,19+,23-/m0/s1
InChIKeyWTAGWCUJOJUHKQ-OHAKYWTRSA-N
XLogP4.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate with MolForge

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Launch Full Analysis

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 (4S,5R)-4-allyl-5-((S)-sec-butyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11010584
methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 56957768
(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 (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-(4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl)-4-methylene-7-oxohept-1-en-1-yl)-2-oxo-1,3-dioxolane-4-carboxylate
CID 165368420
[2-(2-Ethoxypropan-2-yloxy)-2-oxoethyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68163302
ethyl (3aS,4S,7aS)-4-acetyloxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952286
ethyl (3aS,4S,7R,7aS)-4-acetyloxy-2,2-diethyl-7-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
CID 70952399
(1,2-Diethoxy-1-oxopropan-2-yl) 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140255436
methyl (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 176937357
dimethyl 2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylbut-3-enyl]propanedioate
CID 11087890
methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11144894

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate (CID 100917879) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate is C=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is WTAGWCUJOJUHKQ-OHAKYWTRSA-N. The full InChI is InChI=1S/C23H38O6/c1-10-17(3)19-23(20(25)26-9,29-22(7,8)28-19)15-11-12-16(2)13-14-18(24)27-21(4,5)6/h11,15,17,19H,2,10,12-14H2,1,3-9H3/b15-11+/t17-,19+,23-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 410.55 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 100917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).