[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate

C17H24O6 — CID 14589116

IUPAC[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1C(C)C
InChIInChI=1S/C17H24O6/c1-6-10(4)17(21)23-13-7-12(8-22-11(5)18)15(19)16(20)14(13)9(2)3/h6-7,9,13-14,16,20H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1
InChIKeyUOJDYMLVAJQOPR-KOPIJTNESA-N
MW324.37 g/mol
LogP1.57
Rot. Bonds5

About [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate

[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate (PubChem CID 14589116) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
PubChem CID14589116
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1C(C)C
InChIInChI=1S/C17H24O6/c1-6-10(4)17(21)23-13-7-12(8-22-11(5)18)15(19)16(20)14(13)9(2)3/h6-7,9,13-14,16,20H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1
InChIKeyUOJDYMLVAJQOPR-KOPIJTNESA-N
XLogP1.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

NCGC00180769-03_C17H24O6_2-Butenoic acid, 2-methyl-, (1S,5R,6S)-5-(acetyloxy)-3-(hydroxymethyl)-6-(1-methylethyl)-4-oxo-2-cyclohexen-1-yl ester, (2E)-
CID 13818684
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145965341
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2S,3R)-3-chloro-2-hydroxy-2-methylbutanoate
CID 145974523
[(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 15699875
[5-Hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate
CID 45359639
(3aR,4R,6R,7S,10E,11aS)-4-hydroxy-7-methoxy-6,10-dimethyl-3-methylidene-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2,5-dione
CID 44566698
[(3aS,4R,6E,9S,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582753
[(1S,5R,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 145970294
[(1R,5S,6S)-5-hydroxy-3-(hydroxymethyl)-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (Z)-2-methylbut-2-enoate
CID 145975417
[(1R,5S,6R)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 145978329
Sarcophytonolide F
CID 11652644

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate (CID 14589116) is [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1C(C)C.
What is the InChIKey of [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate?
The InChIKey is UOJDYMLVAJQOPR-KOPIJTNESA-N. The full InChI is InChI=1S/C17H24O6/c1-6-10(4)17(21)23-13-7-12(8-22-11(5)18)15(19)16(20)14(13)9(2)3/h6-7,9,13-14,16,20H,8H2,1-5H3/b10-6+/t13-,14-,16+/m0/s1.
What are the key properties of [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate?
[(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate has a molecular weight of 324.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-3-(acetyloxymethyl)-5-hydroxy-4-oxo-6-propan-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 14589116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).