3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione

C18H22O4 — CID 141208093

IUPAC3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
SMILESCC1=CC2=C3COCC3CC(C)(C3CC(=O)OC3=O)C2CC1
InChIInChI=1S/C18H22O4/c1-10-3-4-14-12(5-10)13-9-21-8-11(13)7-18(14,2)15-6-16(19)22-17(15)20/h5,11,14-15H,3-4,6-9H2,1-2H3
InChIKeyZORDQJBDIFBVHU-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.79
Rot. Bonds1

About 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione

3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione (PubChem CID 141208093) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
PubChem CID141208093
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
SMILESCC1=CC2=C3COCC3CC(C)(C3CC(=O)OC3=O)C2CC1
InChIInChI=1S/C18H22O4/c1-10-3-4-14-12(5-10)13-9-21-8-11(13)7-18(14,2)15-6-16(19)22-17(15)20/h5,11,14-15H,3-4,6-9H2,1-2H3
InChIKeyZORDQJBDIFBVHU-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione with MolForge

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Related Compounds

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CID 181498
Drimenin
CID 442202
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CID 46881219
Yukonin
CID 9882005
(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 44613787
Desoxyarticulin
CID 129907261
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
methyl (1R,5S,6R)-1,5,6-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,6,7-tetrahydro-2H-naphthalene-1-carboxylate
CID 156012801
5,8a-Dimethyl-3-methylene-3a,7,8,8a,9,9a-hexahydro-3h-naphtho[2,3-b]furan-2-one
CID 3839086
(1S,9R,12S,16S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,14-triene-4,11-dione
CID 162851056

Frequently Asked Questions

What is the IUPAC name of 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The IUPAC name of 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione (CID 141208093) is 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione is CC1=CC2=C3COCC3CC(C)(C3CC(=O)OC3=O)C2CC1.
What is the InChIKey of 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The InChIKey is ZORDQJBDIFBVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-10-3-4-14-12(5-10)13-9-21-8-11(13)7-18(14,2)15-6-16(19)22-17(15)20/h5,11,14-15H,3-4,6-9H2,1-2H3.
What are the key properties of 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione has a molecular weight of 302.37 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-dimethyl-3,3a,4,5a,6,7-hexahydro-1H-benzo[e][2]benzofuran-5-yl)oxolane-2,5-dione is sourced from PubChem (CID 141208093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).