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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C25H36O8 — CID 122411248

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]-2,2-dimethyl-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)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C25H36O8/c1-8-16(3)21-25(23(29)30-7,33-24(5,6)32-21)13-9-10-15(2)11-12-18(26)20-19(27)14-17(4)31-22(20)28/h9,13,16-17,21,26H,2,8,10-12,14H2,1,3-7H3/b13-9+,20-18+/t16-,17+,21+,25-/m0/s1
InChIKeyLAJKZIJCWVROQX-VSZGBICYSA-N
MW464.56 g/mol
LogP4.10
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]-2,2-dimethyl-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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 122411248) has the molecular formula C25H36O8 and a molecular weight of 464.56 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]-2,2-dimethyl-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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID122411248
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
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]-2,2-dimethyl-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)CC/C(O)=C1/C(=O)C[C@@H](C)OC1=O
InChIInChI=1S/C25H36O8/c1-8-16(3)21-25(23(29)30-7,33-24(5,6)32-21)13-9-10-15(2)11-12-18(26)20-19(27)14-17(4)31-22(20)28/h9,13,16-17,21,26H,2,8,10-12,14H2,1,3-7H3/b13-9+,20-18+/t16-,17+,21+,25-/m0/s1
InChIKeyLAJKZIJCWVROQX-VSZGBICYSA-N
XLogP4.10
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-2,2-dimethyl-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
(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

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]-2,2-dimethyl-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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 122411248) 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]-2,2-dimethyl-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]-2,2-dimethyl-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]-2,2-dimethyl-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)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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LAJKZIJCWVROQX-VSZGBICYSA-N. The full InChI is InChI=1S/C25H36O8/c1-8-16(3)21-25(23(29)30-7,33-24(5,6)32-21)13-9-10-15(2)11-12-18(26)20-19(27)14-17(4)31-22(20)28/h9,13,16-17,21,26H,2,8,10-12,14H2,1,3-7H3/b13-9+,20-18+/t16-,17+,21+,25-/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]-2,2-dimethyl-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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 122411248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).