[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate

C21H26O6 — CID 162973547

IUPAC[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
SMILESCC(=O)OC1CC2(C)C3OC3CCC2C(C=O)(CC(=O)c2ccoc2)C1C
InChIInChI=1S/C21H26O6/c1-12-17(26-13(2)23)9-20(3)18(5-4-16-19(20)27-16)21(12,11-22)8-15(24)14-6-7-25-10-14/h6-7,10-12,16-19H,4-5,8-9H2,1-3H3
InChIKeyPAKQVNKBWMVVTD-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.19
Rot. Bonds5

About [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate

[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate (PubChem CID 162973547) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate.

Molecular Properties

Compound Name[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
PubChem CID162973547
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
SMILESCC(=O)OC1CC2(C)C3OC3CCC2C(C=O)(CC(=O)c2ccoc2)C1C
InChIInChI=1S/C21H26O6/c1-12-17(26-13(2)23)9-20(3)18(5-4-16-19(20)27-16)21(12,11-22)8-15(24)14-6-7-25-10-14/h6-7,10-12,16-19H,4-5,8-9H2,1-3H3
InChIKeyPAKQVNKBWMVVTD-UHFFFAOYSA-N
XLogP3.19
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3S,4R,8aR)-2-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (E)-2-methylbut-2-enoate
CID 23955899
[6-acetyloxy-4-[2-(furan-3-yl)-2-oxoethyl]-4,5,7a,7b-tetramethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 2-methylbut-2-enoate
CID 156602857
[(1aR,3aS,4S,5S,6S,7R,7aS,7bS)-7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
CID 163185386
[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
CID 23786274
[(2R,2'S,3R,4R,4aS,5'S,7R,8R,8aS)-5'-(furan-3-yl)-2',7,8-trihydroxy-3,8,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2-yl] acetate
CID 163002693
2-(5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-1-(furan-3-yl)ethanone
CID 14109744
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015
methyl (1S,5S,6R,8aR)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 102022433
methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 163020706
[(1S,3S,4S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 20598207
2-cycloheptyl-1-(furan-3-yl)ethanone
CID 114971700
(2,6-diethyl-2,3,6-trimethyl-1-oxidopiperidin-4-yl) acetate
CID 142844351

Frequently Asked Questions

What is the IUPAC name of [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate?
The IUPAC name of [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate (CID 162973547) is [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate.
What is the SMILES notation for [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate?
The canonical SMILES for [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate is CC(=O)OC1CC2(C)C3OC3CCC2C(C=O)(CC(=O)c2ccoc2)C1C.
What is the InChIKey of [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate?
The InChIKey is PAKQVNKBWMVVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-12-17(26-13(2)23)9-20(3)18(5-4-16-19(20)27-16)21(12,11-22)8-15(24)14-6-7-25-10-14/h6-7,10-12,16-19H,4-5,8-9H2,1-3H3.
What are the key properties of [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate?
[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate has a molecular weight of 374.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate is sourced from PubChem (CID 162973547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).