methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate

C23H30O9 — CID 165368368

IUPACmethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC=C(C/C=C/[C@]1(C(=O)OC)OC(=O)O[C@@H]1[C@@H](C)CC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C23H30O9/c1-6-14(3)19-23(21(27)29-5,32-22(28)31-19)11-7-8-13(2)9-10-16(24)18-17(25)12-15(4)30-20(18)26/h7,11,14-15,19,24H,2,6,8-10,12H2,1,3-5H3/b11-7+,18-16+/t14-,15+,19+,23-/m0/s1
InChIKeyXEWNNQCCSJZBFH-GHGRIGPRSA-N
MW450.48 g/mol
LogP3.48
Rot. Bonds9

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 165368368) has the molecular formula C23H30O9 and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID165368368
Molecular FormulaC23H30O9
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC=C(C/C=C/[C@]1(C(=O)OC)OC(=O)O[C@@H]1[C@@H](C)CC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C23H30O9/c1-6-14(3)19-23(21(27)29-5,32-22(28)31-19)11-7-8-13(2)9-10-16(24)18-17(25)12-15(4)30-20(18)26/h7,11,14-15,19,24H,2,6,8-10,12H2,1,3-5H3/b11-7+,18-16+/t14-,15+,19+,23-/m0/s1
InChIKeyXEWNNQCCSJZBFH-GHGRIGPRSA-N
XLogP3.48
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

D-Arabinonic acid, 4,5-dideoxy-2-C-((1E)-7-((6R)-5,6-dihydro-4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-4-methylene-7-oxo-1-heptenyl)-4-ethyl-
CID 54684138
(E)-7-((4S,5R)-5-((S)-sec-butyl)-4-(methoxycarbonyl)-2-oxo-1,3-dioxolan-4-yl)-4-methylenehept-6-enoic acid
CID 165368367
(S,E)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-9-((S)-4-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl)-6-methylene-9-oxonon-3-enoic acid
CID 165368369
(S,E)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-9-(4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl)-6-methylene-9-oxonon-3-enoic acid
CID 165368370
(S,E)-9-((R)-6-ethyl-4-hydroxy-2-oxo-5,6-dihydro-2H-pyran-3-yl)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-6-methylene-9-oxonon-3-enoic acid
CID 165368371
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
methyl (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-((R)-6-ethyl-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 165368421
methyl (4S,5R)-5-((S)-sec-butyl)-4-((E)-7-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-4-methylene-7-oxohept-1-en-1-yl)-2-oxo-1,3-dioxolane-4-carboxylate
CID 165368423
2,9-Dihydroxy-2-(1-hydroxy-2-methylbutyl)-9-(6-methyl-2,4-dioxooxan-3-ylidene)-6-methylidenenon-3-enoic acid
CID 76170209
(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
(E,2S,9E)-2,9-dihydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-di(18O)oxo(2,4,6-13C3,118O)oxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 54685529

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (CID 165368368) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is C=C(C/C=C/[C@]1(C(=O)OC)OC(=O)O[C@@H]1[C@@H](C)CC)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O.
What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is XEWNNQCCSJZBFH-GHGRIGPRSA-N. The full InChI is InChI=1S/C23H30O9/c1-6-14(3)19-23(21(27)29-5,32-22(28)31-19)11-7-8-13(2)9-10-16(24)18-17(25)12-15(4)30-20(18)26/h7,11,14-15,19,24H,2,6,8-10,12H2,1,3-5H3/b11-7+,18-16+/t14-,15+,19+,23-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 165368368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).