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

C20H24O7 — CID 162868984

IUPAC[6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C(O)=C(CO)CCC=C(C=O)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C20H24O7/c1-4-11(2)19(24)26-15-8-13(9-21)6-5-7-14(10-22)17(23)18-16(15)12(3)20(25)27-18/h4,6,9,15-16,18,22-23H,3,5,7-8,10H2,1-2H3
InChIKeyOJQBJJJMYHMXPS-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.08
Rot. Bonds4

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

[6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate (PubChem CID 162868984) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
PubChem CID162868984
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
SMILESC=C1C(=O)OC2C(O)=C(CO)CCC=C(C=O)CC(OC(=O)C(C)=CC)C12
InChIInChI=1S/C20H24O7/c1-4-11(2)19(24)26-15-8-13(9-21)6-5-7-14(10-22)17(23)18-16(15)12(3)20(25)27-18/h4,6,9,15-16,18,22-23H,3,5,7-8,10H2,1-2H3
InChIKeyOJQBJJJMYHMXPS-UHFFFAOYSA-N
XLogP2.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162936799
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
[(3aR,4R,6Z,10Z,11aS)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 98051728
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
[(3aR,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177423913
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 162900821
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aR,4R,6Z,10E,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate
CID 162953860
[(3aS,4S,6Z,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 124928787
(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 162924583
(6E,10Z)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 90473376

Frequently Asked Questions

What is the IUPAC name of [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate (CID 162868984) is [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate is C=C1C(=O)OC2C(O)=C(CO)CCC=C(C=O)CC(OC(=O)C(C)=CC)C12.
What is the InChIKey of [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
The InChIKey is OJQBJJJMYHMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7/c1-4-11(2)19(24)26-15-8-13(9-21)6-5-7-14(10-22)17(23)18-16(15)12(3)20(25)27-18/h4,6,9,15-16,18,22-23H,3,5,7-8,10H2,1-2H3.
What are the key properties of [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate?
[6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-formyl-11-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162868984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).