[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C23H28O9 — CID 101277247

IUPAC[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H28O9/c1-12(2)21(27)31-18-10-23(6,32-15(5)25)19(26)8-7-13(3)9-17-20(18)16(22(28)30-17)11-29-14(4)24/h9,17-18H,1,7-8,10-11H2,2-6H3/b13-9+/t17-,18+,23-/m1/s1
InChIKeyAYGIXFJCJFNCRB-NRUTVMNQSA-N
MW448.47 g/mol
LogP2.28
Rot. Bonds5

About [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 101277247) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID101277247
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H28O9/c1-12(2)21(27)31-18-10-23(6,32-15(5)25)19(26)8-7-13(3)9-17-20(18)16(22(28)30-17)11-29-14(4)24/h9,17-18H,1,7-8,10-11H2,2-6H3/b13-9+/t17-,18+,23-/m1/s1
InChIKeyAYGIXFJCJFNCRB-NRUTVMNQSA-N
XLogP2.28
TPSA122.27 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 ≤ 52.28
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'}

Analyze [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 101277247) is [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is AYGIXFJCJFNCRB-NRUTVMNQSA-N. The full InChI is InChI=1S/C23H28O9/c1-12(2)21(27)31-18-10-23(6,32-15(5)25)19(26)8-7-13(3)9-17-20(18)16(22(28)30-17)11-29-14(4)24/h9,17-18H,1,7-8,10-11H2,2-6H3/b13-9+/t17-,18+,23-/m1/s1.
What are the key properties of [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R,10E,11aR)-6-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 101277247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).