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

C24H32O9 — CID 165368421

IUPACmethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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](CC)OC1=O
InChIInChI=1S/C24H32O9/c1-6-15(4)20-24(22(28)30-5,33-23(29)32-20)12-8-9-14(3)10-11-17(25)19-18(26)13-16(7-2)31-21(19)27/h8,12,15-16,20,25H,3,6-7,9-11,13H2,1-2,4-5H3/b12-8+,19-17+/t15-,16+,20+,24-/m0/s1
InChIKeyODBPXSKDBDZTLV-QAJVEVTJSA-N
MW464.51 g/mol
LogP3.87
Rot. Bonds10

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

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 165368421) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID165368421
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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](CC)OC1=O
InChIInChI=1S/C24H32O9/c1-6-15(4)20-24(22(28)30-5,33-23(29)32-20)12-8-9-14(3)10-11-17(25)19-18(26)13-16(7-2)31-21(19)27/h8,12,15-16,20,25H,3,6-7,9-11,13H2,1-2,4-5H3/b12-8+,19-17+/t15-,16+,20+,24-/m0/s1
InChIKeyODBPXSKDBDZTLV-QAJVEVTJSA-N
XLogP3.87
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.87
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-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
CID 25015592
Atranone L
CID 139590221
[(2R,3aS,4R,7aS)-2-[(2S)-3-hydroxy-3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutyl]-7a-methoxy-6-methyl-3-methylidene-7-oxo-3a,4-dihydro-1-benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 163030601
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
[(2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E,4R)-4-acetyloxy-3-methylpent-2-enoate
CID 172460728
(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
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
(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)-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-(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

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (CID 165368421) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-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](CC)OC1=O.
What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is ODBPXSKDBDZTLV-QAJVEVTJSA-N. The full InChI is InChI=1S/C24H32O9/c1-6-15(4)20-24(22(28)30-5,33-23(29)32-20)12-8-9-14(3)10-11-17(25)19-18(26)13-16(7-2)31-21(19)27/h8,12,15-16,20,25H,3,6-7,9-11,13H2,1-2,4-5H3/b12-8+,19-17+/t15-,16+,20+,24-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 3.87, 10 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-[(6R)-6-ethyl-2,4-dioxooxan-3-ylidene]-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 165368421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).