[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

C22H28O8 — CID 162885867

IUPAC[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)CC(=O)[C@@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C22H28O8/c1-7-11(2)20(25)30-17-10-22(6,27)18(24)9-15(28-14(5)23)12(3)8-16-19(17)13(4)21(26)29-16/h7-8,15-17,19,27H,4,9-10H2,1-3,5-6H3/b11-7-,12-8+/t15-,16-,17-,19+,22+/m1/s1
InChIKeyCTGVQTRUFDLXDN-SXQYMRLSSA-N
MW420.46 g/mol
LogP1.95
Rot. Bonds3

About [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162885867) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162885867
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)CC(=O)[C@@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C22H28O8/c1-7-11(2)20(25)30-17-10-22(6,27)18(24)9-15(28-14(5)23)12(3)8-16-19(17)13(4)21(26)29-16/h7-8,15-17,19,27H,4,9-10H2,1-3,5-6H3/b11-7-,12-8+/t15-,16-,17-,19+,22+/m1/s1
InChIKeyCTGVQTRUFDLXDN-SXQYMRLSSA-N
XLogP1.95
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 162930146
[(3aR,4R,6R,9R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-4,5,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162989636
[(3aR,4R,6R,7E,9S,10Z,11aR)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-4,5,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 98540176
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154
(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
(8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162900111
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049
[(1R,2R,4R,6S,8S,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 44582727
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
CID 14191789
[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162982463

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 162885867) is [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](OC(C)=O)CC(=O)[C@@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is CTGVQTRUFDLXDN-SXQYMRLSSA-N. The full InChI is InChI=1S/C22H28O8/c1-7-11(2)20(25)30-17-10-22(6,27)18(24)9-15(28-14(5)23)12(3)8-16-19(17)13(4)21(26)29-16/h7-8,15-17,19,27H,4,9-10H2,1-3,5-6H3/b11-7-,12-8+/t15-,16-,17-,19+,22+/m1/s1.
What are the key properties of [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,9R,10E,11aR)-9-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162885867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).