[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C21H24O7 — CID 163043932

IUPAC[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C21H24O7/c1-11(2)20(24)27-17-8-12(3)6-15(23)7-13(4)9-18-19(17)16(21(25)28-18)10-26-14(5)22/h6,9,17-18H,1,7-8,10H2,2-5H3/b12-6+,13-9+/t17-,18+/m0/s1
InChIKeySPSGOWUSQPWNFA-XBRAKSBRSA-N
MW388.42 g/mol
LogP2.51
Rot. Bonds4

About [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 163043932) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID163043932
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C21H24O7/c1-11(2)20(24)27-17-8-12(3)6-15(23)7-13(4)9-18-19(17)16(21(25)28-18)10-26-14(5)22/h6,9,17-18H,1,7-8,10H2,2-5H3/b12-6+,13-9+/t17-,18+/m0/s1
InChIKeySPSGOWUSQPWNFA-XBRAKSBRSA-N
XLogP2.51
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-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

Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
[(4S,6Z,9E,11E)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5-dihydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 132489971
(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
CID 10397387
16-Oxosarcoglaucol Acetate
CID 11384096
13-Acetoxy 3beta-tigloyl-germacra-1(10)E,4E,7(11)-trien-12,6alpha-olide
CID 643636
(+)-sarcophytoxin B
CID 14705435
[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 44627707
[(5S,6E,9S,10E,11aR)-5-acetyloxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 101936581
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate
CID 162966737
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate
CID 162989713
[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 163000326

Frequently Asked Questions

What is the IUPAC name of [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 163043932) is [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is SPSGOWUSQPWNFA-XBRAKSBRSA-N. The full InChI is InChI=1S/C21H24O7/c1-11(2)20(24)27-17-8-12(3)6-15(23)7-13(4)9-18-19(17)16(21(25)28-18)10-26-14(5)22/h6,9,17-18H,1,7-8,10H2,2-5H3/b12-6+,13-9+/t17-,18+/m0/s1.
What are the key properties of [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163043932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).