[(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate

C20H28O6 — CID 171360910

IUPAC[(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2CC(COC(=O)/C(C)=C\C)CC/C=C(/CO)C[C@@H](O)[C@@H]12
InChIInChI=1S/C20H28O6/c1-4-12(2)19(23)25-11-15-7-5-6-14(10-21)8-16(22)18-13(3)20(24)26-17(18)9-15/h4,6,15-18,21-22H,3,5,7-11H2,1-2H3/b12-4-,14-6+/t15?,16-,17-,18-/m1/s1
InChIKeyPEIAIMBBPBJZHZ-VRAWVNTASA-N
MW364.44 g/mol
LogP2.06
Rot. Bonds4

About [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate

[(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 171360910) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID171360910
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2CC(COC(=O)/C(C)=C\C)CC/C=C(/CO)C[C@@H](O)[C@@H]12
InChIInChI=1S/C20H28O6/c1-4-12(2)19(23)25-11-15-7-5-6-14(10-21)8-16(22)18-13(3)20(24)26-17(18)9-15/h4,6,15-18,21-22H,3,5,7-11H2,1-2H3/b12-4-,14-6+/t15?,16-,17-,18-/m1/s1
InChIKeyPEIAIMBBPBJZHZ-VRAWVNTASA-N
XLogP2.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl)methyl 2-methylbut-2-enoate
CID 162853790
[(3aR,4R,6Z,10E,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate
CID 162953860
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
(3aR,4S,11aR)-4-hydroxy-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 91261071
[(3aS,4R,6S,9E,11aR)-10-(acetyloxymethyl)-6-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997204
[(1R,2S,4S,6S,8R,9R,11S)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 163052641
[(1S,4R,6R,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 177427143
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997376
[(3aR,4S,6R,9E,11aS)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
CID 163033919
(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
CID 163044755
[(3aS,5R,5aS,6S,8aS,9S,9aS)-6-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 163019058
methyl (3aS,4R,6E,10S,11aR)-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-6-carboxylate
CID 101324825

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate (CID 171360910) is [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2CC(COC(=O)/C(C)=C\C)CC/C=C(/CO)C[C@@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is PEIAIMBBPBJZHZ-VRAWVNTASA-N. The full InChI is InChI=1S/C20H28O6/c1-4-12(2)19(23)25-11-15-7-5-6-14(10-21)8-16(22)18-13(3)20(24)26-17(18)9-15/h4,6,15-18,21-22H,3,5,7-11H2,1-2H3/b12-4-,14-6+/t15?,16-,17-,18-/m1/s1.
What are the key properties of [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate?
[(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,11aR)-4-hydroxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-10-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 171360910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).