[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate

C23H32O8 — CID 51683936

IUPAC[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO
InChIInChI=1S/C23H32O8/c1-8-23(6)11-17(31-21(27)13(2)9-10-30-16(5)25)18(15(4)22(28)29-7)20(26)19(23)14(3)12-24/h8-9,17-20,24,26H,1,3-4,10-12H2,2,5-7H3/b13-9-/t17-,18+,19+,20+,23+/m0/s1
InChIKeyAVJUQDMJJVFSTK-BJWVPAIZSA-N
MW436.50 g/mol
LogP1.87
Rot. Bonds9

About [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate

[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate (PubChem CID 51683936) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate
PubChem CID51683936
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO
InChIInChI=1S/C23H32O8/c1-8-23(6)11-17(31-21(27)13(2)9-10-30-16(5)25)18(15(4)22(28)29-7)20(26)19(23)14(3)12-24/h8-9,17-20,24,26H,1,3-4,10-12H2,2,5-7H3/b13-9-/t17-,18+,19+,20+,23+/m0/s1
InChIKeyAVJUQDMJJVFSTK-BJWVPAIZSA-N
XLogP1.87
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate (CID 51683936) is [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate is C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO.
What is the InChIKey of [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The InChIKey is AVJUQDMJJVFSTK-BJWVPAIZSA-N. The full InChI is InChI=1S/C23H32O8/c1-8-23(6)11-17(31-21(27)13(2)9-10-30-16(5)25)18(15(4)22(28)29-7)20(26)19(23)14(3)12-24/h8-9,17-20,24,26H,1,3-4,10-12H2,2,5-7H3/b13-9-/t17-,18+,19+,20+,23+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
[(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate has a molecular weight of 436.50 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-methylbut-2-enoate is sourced from PubChem (CID 51683936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).