[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate

C23H28O9 — CID 23983739

IUPAC[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H28O9/c1-11(2)21(26)30-17-8-12(3)7-15(29-14(5)25)9-23(6)20(32-23)19-18(17)16(22(27)31-19)10-28-13(4)24/h7,15,17,19-20H,1,8-10H2,2-6H3/b12-7+/t15-,17+,19+,20+,23-/m1/s1
InChIKeySRMBMFNQVJKFFX-WXVVKKGUSA-N
MW448.47 g/mol
LogP2.09
Rot. Bonds5

About [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate

[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate (PubChem CID 23983739) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate
PubChem CID23983739
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H28O9/c1-11(2)21(26)30-17-8-12(3)7-15(29-14(5)25)9-23(6)20(32-23)19-18(17)16(22(27)31-19)10-28-13(4)24/h7,15,17,19-20H,1,8-10H2,2-6H3/b12-7+/t15-,17+,19+,20+,23-/m1/s1
InChIKeySRMBMFNQVJKFFX-WXVVKKGUSA-N
XLogP2.09
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate (CID 23983739) is [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate?
The InChIKey is SRMBMFNQVJKFFX-WXVVKKGUSA-N. The full InChI is InChI=1S/C23H28O9/c1-11(2)21(26)30-17-8-12(3)7-15(29-14(5)25)9-23(6)20(32-23)19-18(17)16(22(27)31-19)10-28-13(4)24/h7,15,17,19-20H,1,8-10H2,2-6H3/b12-7+/t15-,17+,19+,20+,23-/m1/s1.
What are the key properties of [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate?
[(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6S,7E,10S)-6-acetyloxy-12-(acetyloxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 23983739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).