[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate

C23H30O9 — CID 11719358

IUPAC[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1
InChIKeySMSAHFFESNPUAJ-SAHIIEOHSA-N
MW450.48 g/mol
LogP2.17
Rot. Bonds5

About [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate

[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate (PubChem CID 11719358) has the molecular formula C23H30O9 and a molecular weight of 450.48 g/mol. Its IUPAC name is [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
PubChem CID11719358
Molecular FormulaC23H30O9
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1
InChIKeySMSAHFFESNPUAJ-SAHIIEOHSA-N
XLogP2.17
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate (CID 11719358) is [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
The InChIKey is SMSAHFFESNPUAJ-SAHIIEOHSA-N. The full InChI is InChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1.
What are the key properties of [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate?
[(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate has a molecular weight of 450.48 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 11719358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).