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

C22H28O9 — CID 165368420

IUPACmethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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)CCOC1=O
InChIInChI=1S/C22H28O9/c1-5-14(3)18-22(20(26)28-4,31-21(27)30-18)11-6-7-13(2)8-9-15(23)17-16(24)10-12-29-19(17)25/h6,11,14,18,23H,2,5,7-10,12H2,1,3-4H3/b11-6+,17-15+/t14-,18+,22-/m0/s1
InChIKeyVOTUOIRMLXEOKQ-OOLWLKSQSA-N
MW436.46 g/mol
LogP3.09
Rot. Bonds9

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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-(2,4-dioxooxan-3-ylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 165368420) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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-(2,4-dioxooxan-3-ylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID165368420
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Namemethyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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)CCOC1=O
InChIInChI=1S/C22H28O9/c1-5-14(3)18-22(20(26)28-4,31-21(27)30-18)11-6-7-13(2)8-9-15(23)17-16(24)10-12-29-19(17)25/h6,11,14,18,23H,2,5,7-10,12H2,1,3-4H3/b11-6+,17-15+/t14-,18+,22-/m0/s1
InChIKeyVOTUOIRMLXEOKQ-OOLWLKSQSA-N
XLogP3.09
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.09
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-(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

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
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)-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
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-((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
(3E,6R)-3-[(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-1-hydroxy-4-methylhept-6-enylidene]-6-methyloxane-2,4-dione
CID 54691258

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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-(2,4-dioxooxan-3-ylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate (CID 165368420) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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-(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-(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)CCOC1=O.
What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(2,4-dioxooxan-3-ylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is VOTUOIRMLXEOKQ-OOLWLKSQSA-N. The full InChI is InChI=1S/C22H28O9/c1-5-14(3)18-22(20(26)28-4,31-21(27)30-18)11-6-7-13(2)8-9-15(23)17-16(24)10-12-29-19(17)25/h6,11,14,18,23H,2,5,7-10,12H2,1,3-4H3/b11-6+,17-15+/t14-,18+,22-/m0/s1.
What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E,7E)-7-(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-(2,4-dioxooxan-3-ylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 3.09, 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-(2,4-dioxooxan-3-ylidene)-7-hydroxy-4-methylidenehept-1-enyl]-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 165368420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).