[3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

C22H32O5 — CID 14379768

IUPAC[3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC=C(C1C(OC(C)=O)OC2OC(=O)CC21)C1CCC2C(C)(C)CCCC12C
InChIInChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-19(14)27-20(18)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3
InChIKeyRNRGYNNIISFTDF-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.21
Rot. Bonds3

About [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

[3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (PubChem CID 14379768) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
PubChem CID14379768
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC=C(C1C(OC(C)=O)OC2OC(=O)CC21)C1CCC2C(C)(C)CCCC12C
InChIInChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-19(14)27-20(18)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3
InChIKeyRNRGYNNIISFTDF-UHFFFAOYSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate with MolForge

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Related Compounds

Norrisolide
CID 11349389
(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 11417093
(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 46229186
[(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 162874438
methyl 2-[(3R,4R)-4-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
CID 21726191
CID 23426865
CID 23426865
(3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 155929225
[(2R)-3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-[(3R)-5-oxooxolan-3-yl]but-3-enyl] acetate
CID 155929227
(3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 155929229
[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 14465604
methyl 2-[(3R,4R)-4-[1-[(1R,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxooxolan-3-yl]acetate
CID 23426274
[3-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(5-oxooxolan-3-yl)but-3-enyl] acetate
CID 23427492

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The IUPAC name of [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (CID 14379768) is [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.
What is the SMILES notation for [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The canonical SMILES for [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is C=C(C1C(OC(C)=O)OC2OC(=O)CC21)C1CCC2C(C)(C)CCCC12C.
What is the InChIKey of [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The InChIKey is RNRGYNNIISFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-19(14)27-20(18)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3.
What are the key properties of [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
[3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is sourced from PubChem (CID 14379768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).