[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate

C21H28O8 — CID 98643386

IUPAC[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C\CC/C(COC(C)=O)=C\[C@H](OC(=O)[C@@](C)(O)CO)[C@@H]12
InChIInChI=1S/C21H28O8/c1-12-6-5-7-15(10-27-14(3)23)9-17(29-20(25)21(4,26)11-22)18-13(2)19(24)28-16(18)8-12/h6,9,16-18,22,26H,2,5,7-8,10-11H2,1,3-4H3/b12-6-,15-9+/t16-,17-,18-,21-/m0/s1
InChIKeySQQDHMIYFXZFNM-IDIUDKTOSA-N
MW408.45 g/mol
LogP1.36
Rot. Bonds5

About [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate

[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate (PubChem CID 98643386) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate
PubChem CID98643386
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C\CC/C(COC(C)=O)=C\[C@H](OC(=O)[C@@](C)(O)CO)[C@@H]12
InChIInChI=1S/C21H28O8/c1-12-6-5-7-15(10-27-14(3)23)9-17(29-20(25)21(4,26)11-22)18-13(2)19(24)28-16(18)8-12/h6,9,16-18,22,26H,2,5,7-8,10-11H2,1,3-4H3/b12-6-,15-9+/t16-,17-,18-,21-/m0/s1
InChIKeySQQDHMIYFXZFNM-IDIUDKTOSA-N
XLogP1.36
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
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'}

Analyze [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate with MolForge

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Related Compounds

[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
(4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 4-hydroxy-2-methylbut-2-enoate
CID 163044755
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394
[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
[10-(acetyloxymethyl)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylprop-2-enoate
CID 75011991
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate?
The IUPAC name of [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate (CID 98643386) is [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate is C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(COC(C)=O)=C\[C@H](OC(=O)[C@@](C)(O)CO)[C@@H]12.
What is the InChIKey of [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate?
The InChIKey is SQQDHMIYFXZFNM-IDIUDKTOSA-N. The full InChI is InChI=1S/C21H28O8/c1-12-6-5-7-15(10-27-14(3)23)9-17(29-20(25)21(4,26)11-22)18-13(2)19(24)28-16(18)8-12/h6,9,16-18,22,26H,2,5,7-8,10-11H2,1,3-4H3/b12-6-,15-9+/t16-,17-,18-,21-/m0/s1.
What are the key properties of [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate?
[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate has a molecular weight of 408.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 98643386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).