(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid

C19H30O6 — CID 11760012

IUPAC(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid
SMILESC=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCC(=O)O
InChIInChI=1S/C19H30O6/c1-7-14(3)16-19(17(22)23-6,25-18(4,5)24-16)12-8-9-13(2)10-11-15(20)21/h8,12,14,16H,2,7,9-11H2,1,3-6H3,(H,20,21)/b12-8+/t14-,16+,19-/m0/s1
InChIKeyKJFKPHGYHQIDMN-HSIKFQBDSA-N
MW354.44 g/mol
LogP3.46
Rot. Bonds9

About (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid

(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid (PubChem CID 11760012) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid
PubChem CID11760012
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid
SMILESC=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCC(=O)O
InChIInChI=1S/C19H30O6/c1-7-14(3)16-19(17(22)23-6,25-18(4,5)24-16)12-8-9-13(2)10-11-15(20)21/h8,12,14,16H,2,7,9-11H2,1,3-6H3,(H,20,21)/b12-8+/t14-,16+,19-/m0/s1
InChIKeyKJFKPHGYHQIDMN-HSIKFQBDSA-N
XLogP3.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(-)-Idesolide
CID 45142131
dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
CID 11186847
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)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 56957604
(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
(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
(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 (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-((R)-4-hydroxy-6-methyl-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 165368368
methyl (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-((S)-4-hydroxy-6-methyl-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 165368419
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

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid?
The IUPAC name of (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid (CID 11760012) is (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid.
What is the SMILES notation for (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid?
The canonical SMILES for (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid is C=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCC(=O)O.
What is the InChIKey of (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid?
The InChIKey is KJFKPHGYHQIDMN-HSIKFQBDSA-N. The full InChI is InChI=1S/C19H30O6/c1-7-14(3)16-19(17(22)23-6,25-18(4,5)24-16)12-8-9-13(2)10-11-15(20)21/h8,12,14,16H,2,7,9-11H2,1,3-6H3,(H,20,21)/b12-8+/t14-,16+,19-/m0/s1.
What are the key properties of (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid?
(E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid has a molecular weight of 354.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4S,5R)-5-[(2S)-butan-2-yl]-4-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylidenehept-6-enoic acid is sourced from PubChem (CID 11760012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).