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

C23H28O8 — CID 163030784

IUPAC[(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-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)=C/[C@H](OC(C)=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H28O8/c1-12(2)22(26)30-19-9-13(3)7-17(29-16(6)25)8-14(4)10-20-21(19)18(23(27)31-20)11-28-15(5)24/h7,10,17,19-20H,1,8-9,11H2,2-6H3/b13-7+,14-10+/t17-,19-,20+/m0/s1
InChIKeyAFMOMFJUJHAVCE-AAPHPHHASA-N
MW432.47 g/mol
LogP2.88
Rot. Bonds5

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

[(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 163030784) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID163030784
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-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)=C/[C@H](OC(C)=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C23H28O8/c1-12(2)22(26)30-19-9-13(3)7-17(29-16(6)25)8-14(4)10-20-21(19)18(23(27)31-20)11-28-15(5)24/h7,10,17,19-20H,1,8-9,11H2,2-6H3/b13-7+,14-10+/t17-,19-,20+/m0/s1
InChIKeyAFMOMFJUJHAVCE-AAPHPHHASA-N
XLogP2.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 163030784) is [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-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)=C/[C@H](OC(C)=O)C/C(C)=C/[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is AFMOMFJUJHAVCE-AAPHPHHASA-N. The full InChI is InChI=1S/C23H28O8/c1-12(2)22(26)30-19-9-13(3)7-17(29-16(6)25)8-14(4)10-20-21(19)18(23(27)31-20)11-28-15(5)24/h7,10,17,19-20H,1,8-9,11H2,2-6H3/b13-7+,14-10+/t17-,19-,20+/m0/s1.
What are the key properties of [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 432.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,8R,10E,11aR)-8-acetyloxy-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 163030784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).