[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C19H26O7 — CID 163065822

IUPAC[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H26O7/c1-9(2)17(22)26-14-8-19(5,24)15(21)7-12(20)10(3)6-13-16(14)11(4)18(23)25-13/h10,12-14,16,20,24H,1,4,6-8H2,2-3,5H3/t10-,12+,13+,14-,16+,19-/m1/s1
InChIKeyJMWXLCAYNMCYTJ-YTAWPXACSA-N
MW366.41 g/mol
LogP1.07
Rot. Bonds2

About [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 163065822) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID163065822
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H26O7/c1-9(2)17(22)26-14-8-19(5,24)15(21)7-12(20)10(3)6-13-16(14)11(4)18(23)25-13/h10,12-14,16,20,24H,1,4,6-8H2,2-3,5H3/t10-,12+,13+,14-,16+,19-/m1/s1
InChIKeyJMWXLCAYNMCYTJ-YTAWPXACSA-N
XLogP1.07
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-9-propan-2-yloxy-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
CID 162968306
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
CID 163086151
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
[(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
[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 10182259
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
CID 162842921
(8,9-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylbut-2-enoate
CID 162860501
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
CID 163106796
[(2R,4R,8S,9R,11S)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162971539
[(1S,2E,4S,8R,9S,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
CID 163103476
[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 171318746

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 163065822) is [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is JMWXLCAYNMCYTJ-YTAWPXACSA-N. The full InChI is InChI=1S/C19H26O7/c1-9(2)17(22)26-14-8-19(5,24)15(21)7-12(20)10(3)6-13-16(14)11(4)18(23)25-13/h10,12-14,16,20,24H,1,4,6-8H2,2-3,5H3/t10-,12+,13+,14-,16+,19-/m1/s1.
What are the key properties of [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 366.41 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163065822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).