[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate

C21H26O7 — CID 162952633

IUPAC[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate
SMILESC=C1C(=O)OC2CC(C=O)=CCC(OC(=O)C(C)C)C(COC(C)=O)=CCC12
InChIInChI=1S/C21H26O7/c1-12(2)20(24)27-18-8-5-15(10-22)9-19-17(13(3)21(25)28-19)7-6-16(18)11-26-14(4)23/h5-6,10,12,17-19H,3,7-9,11H2,1-2,4H3
InChIKeyOWXFOZMXVQMPQK-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.45
Rot. Bonds5

About [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate

[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate (PubChem CID 162952633) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate
PubChem CID162952633
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate
SMILESC=C1C(=O)OC2CC(C=O)=CCC(OC(=O)C(C)C)C(COC(C)=O)=CCC12
InChIInChI=1S/C21H26O7/c1-12(2)20(24)27-18-8-5-15(10-22)9-19-17(13(3)21(25)28-19)7-6-16(18)11-26-14(4)23/h5-6,10,12,17-19H,3,7-9,11H2,1-2,4H3
InChIKeyOWXFOZMXVQMPQK-UHFFFAOYSA-N
XLogP2.45
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl)methyl 3-methylbutanoate
CID 73088941
[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
CID 163031533
[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
CID 23229636
[(3aR,4R,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 14845409
[(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,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
(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,7aR)-6-[(5S)-5-hydroxyhexan-2-yl]-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
CID 71573980
[(3aR,4aS,6R,8S,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] 2-methylpropanoate
CID 57399824
[(2R)-4-[(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-2-oxo-3a,4,8,8a-tetrahydrocyclohepta[b]furan-6-yl]butan-2-yl] acetate
CID 162901420
[(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

Frequently Asked Questions

What is the IUPAC name of [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate?
The IUPAC name of [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate (CID 162952633) is [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate?
The canonical SMILES for [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate is C=C1C(=O)OC2CC(C=O)=CCC(OC(=O)C(C)C)C(COC(C)=O)=CCC12.
What is the InChIKey of [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate?
The InChIKey is OWXFOZMXVQMPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-12(2)20(24)27-18-8-5-15(10-22)9-19-17(13(3)21(25)28-19)7-6-16(18)11-26-14(4)23/h5-6,10,12,17-19H,3,7-9,11H2,1-2,4H3.
What are the key properties of [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate?
[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate has a molecular weight of 390.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 162952633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).