[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate

C20H28O6 — CID 14589110

IUPAC[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1=C[C@H](OC(=O)/C(C)=C/C)[C@H](C(C)C)[C@@H](O)C1=O
InChIInChI=1S/C20H28O6/c1-7-12(5)19(23)25-10-14-9-15(26-20(24)13(6)8-2)16(11(3)4)18(22)17(14)21/h7-9,11,15-16,18,22H,10H2,1-6H3/b12-7+,13-8+/t15-,16-,18+/m0/s1
InChIKeyAEZJXKJRWXBLCL-HNEUHQJOSA-N
MW364.44 g/mol
LogP2.52
Rot. Bonds6

About [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate

[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate (PubChem CID 14589110) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID14589110
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1=C[C@H](OC(=O)/C(C)=C/C)[C@H](C(C)C)[C@@H](O)C1=O
InChIInChI=1S/C20H28O6/c1-7-12(5)19(23)25-10-14-9-15(26-20(24)13(6)8-2)16(11(3)4)18(22)17(14)21/h7-9,11,15-16,18,22H,10H2,1-6H3/b12-7+,13-8+/t15-,16-,18+/m0/s1
InChIKeyAEZJXKJRWXBLCL-HNEUHQJOSA-N
XLogP2.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (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 [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate (CID 14589110) is [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCC1=C[C@H](OC(=O)/C(C)=C/C)[C@H](C(C)C)[C@@H](O)C1=O.
What is the InChIKey of [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is AEZJXKJRWXBLCL-HNEUHQJOSA-N. The full InChI is InChI=1S/C20H28O6/c1-7-12(5)19(23)25-10-14-9-15(26-20(24)13(6)8-2)16(11(3)4)18(22)17(14)21/h7-9,11,15-16,18,22H,10H2,1-6H3/b12-7+,13-8+/t15-,16-,18+/m0/s1.
What are the key properties of [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate?
[(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-hydroxy-3-[(E)-2-methylbut-2-enoyl]oxy-6-oxo-4-propan-2-ylcyclohexen-1-yl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 14589110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).