(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one

C20H22O5 — CID 143088481

IUPAC(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one
SMILESCC1=C[C@H](O/C=C2/C3C(=O)O[C@]45C(=C[C@H]2[C@@H]34)CCCC5(C)C)OC1=O
InChIInChI=1S/C20H22O5/c1-10-7-14(24-17(10)21)23-9-13-12-8-11-5-4-6-19(2,3)20(11)16(12)15(13)18(22)25-20/h7-9,12,14-16H,4-6H2,1-3H3/b13-9+/t12-,14-,15?,16+,20-/m1/s1
InChIKeyYFHMWPDRGVMWKH-GHROLRGZSA-N
MW342.39 g/mol
LogP3.02
Rot. Bonds2

About (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one

(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one (PubChem CID 143088481) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one.

Molecular Properties

Compound Name(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one
PubChem CID143088481
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one
SMILESCC1=C[C@H](O/C=C2/C3C(=O)O[C@]45C(=C[C@H]2[C@@H]34)CCCC5(C)C)OC1=O
InChIInChI=1S/C20H22O5/c1-10-7-14(24-17(10)21)23-9-13-12-8-11-5-4-6-19(2,3)20(11)16(12)15(13)18(22)25-20/h7-9,12,14-16H,4-6H2,1-3H3/b13-9+/t12-,14-,15?,16+,20-/m1/s1
InChIKeyYFHMWPDRGVMWKH-GHROLRGZSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one with MolForge

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Related Compounds

(3Z,3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 154496131
(3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 162962620
(3E,3aS,4R,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 10545535
1-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pyrrolidin-2-one
CID 123420090
(1S,2S,10S,13Z)-2,6,6-trimethyl-13-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-12-one
CID 163663088
[(3E,3aS,8bS)-8,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 121382320
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 24796587
(3E,3aS,5R,8aS,8bR)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,5,6,7,8a,8b-hexahydroindeno[1,2-b]furan-2-one
CID 101036906
(3E,3aR,6aR)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-6,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 11806992
2-[(12-hydroxy-2,6,6-trimethyl-11-oxatetracyclo[8.3.1.01,10.02,7]tetradecan-13-ylidene)methoxy]-4-methyl-2H-furan-5-one
CID 123929655
(4Z,7E)-2,6-dimethyl-7-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3,6-dihydro-2H-oxocin-8-one
CID 143088484
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one?
The IUPAC name of (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one (CID 143088481) is (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one.
What is the SMILES notation for (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one?
The canonical SMILES for (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one is CC1=C[C@H](O/C=C2/C3C(=O)O[C@]45C(=C[C@H]2[C@@H]34)CCCC5(C)C)OC1=O.
What is the InChIKey of (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one?
The InChIKey is YFHMWPDRGVMWKH-GHROLRGZSA-N. The full InChI is InChI=1S/C20H22O5/c1-10-7-14(24-17(10)21)23-9-13-12-8-11-5-4-6-19(2,3)20(11)16(12)15(13)18(22)25-20/h7-9,12,14-16H,4-6H2,1-3H3/b13-9+/t12-,14-,15?,16+,20-/m1/s1.
What are the key properties of (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one?
(1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one has a molecular weight of 342.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9E,13S)-2,2-dimethyl-9-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-12-oxatetracyclo[6.4.1.01,6.010,13]tridec-6-en-11-one is sourced from PubChem (CID 143088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).