[(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate

C21H24O7 — CID 162818549

IUPAC[(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C21H24O7/c1-11(2)19(23)26-16-8-12(3)15-6-7-21(5,28-15)9-17-18(16)14(20(24)27-17)10-25-13(4)22/h6,9,12,16H,1,7-8,10H2,2-5H3/b17-9+/t12-,16-,21-/m0/s1
InChIKeyVSYJYNXBWYLRHL-ZESNKMESSA-N
MW388.42 g/mol
LogP2.88
Rot. Bonds4

About [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate

[(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate (PubChem CID 162818549) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate
PubChem CID162818549
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
InChIInChI=1S/C21H24O7/c1-11(2)19(23)26-16-8-12(3)15-6-7-21(5,28-15)9-17-18(16)14(20(24)27-17)10-25-13(4)22/h6,9,12,16H,1,7-8,10H2,2-5H3/b17-9+/t12-,16-,21-/m0/s1
InChIKeyVSYJYNXBWYLRHL-ZESNKMESSA-N
XLogP2.88
TPSA88.13 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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

Vernolide B
CID 70692803
8alpha-Tigloyloxyhirsutinolide 13-O-acetate
CID 10002209
[(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
Acetylrolandrolide
CID 5384465
Glaucolide M
CID 11612119
[(1R,2E,8S,10R,11S)-11-methoxy-1,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl (E)-2-methylbut-2-enoate
CID 86581493
8alpha-(2-Methylacryloyloxy)hirsutinolide 13-O-acetate
CID 70686496
[(1S,2E,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate
CID 49799775
8alpha-(2-Methylacryloyloxy)-1-O-methylhirsutinolide 13-O-acetate
CID 70688595
[(1R,2E,8S,10R,11S)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (Z)-2-methylbut-2-enoate
CID 122193092
[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] (E)-2-methylbut-2-enoate
CID 155514110
[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-2-enoate
CID 155540847

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate (CID 162818549) is [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@H](C)C2=CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2.
What is the InChIKey of [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate?
The InChIKey is VSYJYNXBWYLRHL-ZESNKMESSA-N. The full InChI is InChI=1S/C21H24O7/c1-11(2)19(23)26-16-8-12(3)15-6-7-21(5,28-15)9-17-18(16)14(20(24)27-17)10-25-13(4)22/h6,9,12,16H,1,7-8,10H2,2-5H3/b17-9+/t12-,16-,21-/m0/s1.
What are the key properties of [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate?
[(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate has a molecular weight of 388.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162818549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).