[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C21H24O8 — CID 75012050

IUPAC[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(O)C(C=O)=CCCC(COC(C)=O)=CC2OC(=O)C(=C)C21
InChIInChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(10-27-13(4)23)6-5-7-15(9-22)18(19)24/h7-9,16-19,24H,1,3,5-6,10H2,2,4H3
InChIKeyBVXBBBQHAJQZJL-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.34
Rot. Bonds5

About [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 75012050) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID75012050
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C(O)C(C=O)=CCCC(COC(C)=O)=CC2OC(=O)C(=C)C21
InChIInChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(10-27-13(4)23)6-5-7-15(9-22)18(19)24/h7-9,16-19,24H,1,3,5-6,10H2,2,4H3
InChIKeyBVXBBBQHAJQZJL-UHFFFAOYSA-N
XLogP1.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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
[(6E,10Z)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 45360186
[(3aR,4S,5S,6E,10E,11aR)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162881483
(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 78127191
[(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
[(3aR,4S,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 163014073
(10-ethyl-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) 2-methylprop-2-enoate
CID 163043827
[(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
[(3aR,4R,5S,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 129448424
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 163048593
[(3aR,4R,6E,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 102008604
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582

Frequently Asked Questions

What is the IUPAC name of [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 75012050) is [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C(O)C(C=O)=CCCC(COC(C)=O)=CC2OC(=O)C(=C)C21.
What is the InChIKey of [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is BVXBBBQHAJQZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(10-27-13(4)23)6-5-7-15(9-22)18(19)24/h7-9,16-19,24H,1,3,5-6,10H2,2,4H3.
What are the key properties of [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 404.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 75012050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).