[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C21H24O8 — CID 10476333

IUPAC[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@H](O)C(=C)CC/C=C(\C=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24O8/c1-10(2)20(25)29-19-15-12(4)21(26)28-18(15)16(24)11(3)7-6-8-14(9-22)17(19)27-13(5)23/h8-9,15-19,24H,1,3-4,6-7H2,2,5H3/b14-8+/t15-,16+,17-,18-,19-/m0/s1
InChIKeyQCTYKEDNIPKZDW-UIONNSCUSA-N
MW404.42 g/mol
LogP1.34
Rot. Bonds4

About [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 10476333) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID10476333
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@H](O)C(=C)CC/C=C(\C=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24O8/c1-10(2)20(25)29-19-15-12(4)21(26)28-18(15)16(24)11(3)7-6-8-14(9-22)17(19)27-13(5)23/h8-9,15-19,24H,1,3-4,6-7H2,2,5H3/b14-8+/t15-,16+,17-,18-,19-/m0/s1
InChIKeyQCTYKEDNIPKZDW-UIONNSCUSA-N
XLogP1.34
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
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'}

Analyze [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 162858452
[(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
[(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
[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
(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
[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
methyl 11-hydroxy-4-(2-methylbut-2-enoyloxy)-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162918282
methyl 11-hydroperoxy-5-hydroxy-4-(2-methylbut-2-enoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 163036733
methyl (3aS,4S,6E,11S,11aS)-11-hydroxy-5-[(Z)-2-(hydroxymethyl)but-2-enoyl]oxy-3,10-dimethylidene-4-(2-methylpropanoyloxy)-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 177398347
[(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate
CID 6436290
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925
methyl 11-hydroxy-5-[2-(hydroxymethyl)but-2-enoyloxy]-4-(2-methylbutanoyloxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
CID 162852215

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 10476333) is [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@H](O)C(=C)CC/C=C(\C=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is QCTYKEDNIPKZDW-UIONNSCUSA-N. The full InChI is InChI=1S/C21H24O8/c1-10(2)20(25)29-19-15-12(4)21(26)28-18(15)16(24)11(3)7-6-8-14(9-22)17(19)27-13(5)23/h8-9,15-19,24H,1,3-4,6-7H2,2,5H3/b14-8+/t15-,16+,17-,18-,19-/m0/s1.
What are the key properties of [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 404.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 10476333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).