[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate

C17H22O5 — CID 162646766

IUPAC[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O
InChIInChI=1S/C17H22O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-16,19H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15+,16-/m0/s1
InChIKeyFHHQOBBFSYZUAO-UDWIRWHESA-N
MW306.36 g/mol
LogP2.06
Rot. Bonds1

About [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate

[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate (PubChem CID 162646766) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
PubChem CID162646766
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O
InChIInChI=1S/C17H22O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-16,19H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15+,16-/m0/s1
InChIKeyFHHQOBBFSYZUAO-UDWIRWHESA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate with MolForge

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Related Compounds

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CID 5281484
[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 23928111
Deacetylinulicin
CID 25018670
Lactucin
CID 442266
2-Butenoic acid, 3-methyl-, (1aR,5R,6R,6aS,9aS,10R,10aR)-dodecahydro-6-hydroxy-1a,5-dimethyl-9-methylene-8-oxooxireno(4,5)cyclodeca(1,2-b)furan-10-yl ester
CID 14021258
7-Quinolinamine, 1,2,3,4-tetrahydro-4,4-dimethyl-
CID 3756497
miller-9Z-enolide
CID 12015910

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
The IUPAC name of [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate (CID 162646766) is [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O.
What is the InChIKey of [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
The InChIKey is FHHQOBBFSYZUAO-UDWIRWHESA-N. The full InChI is InChI=1S/C17H22O5/c1-9-5-13(21-12(4)18)7-10(2)15(19)8-14-11(3)17(20)22-16(14)6-9/h5,13-16,19H,2-3,6-8H2,1,4H3/b9-5+/t13-,14+,15+,16-/m0/s1.
What are the key properties of [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate?
[(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,8R,9E,11aS)-5-hydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-8-yl] acetate is sourced from PubChem (CID 162646766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).