(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione

C15H20O3 — CID 162931303

IUPAC(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)CC[C@@H](C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15-/m1/s1
InChIKeyNDQHUIYPUSKCIU-RZJSXJPMSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione

(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione (PubChem CID 162931303) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione
PubChem CID162931303
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione
SMILESC=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)CC[C@@H](C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15-/m1/s1
InChIKeyNDQHUIYPUSKCIU-RZJSXJPMSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione with MolForge

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Related Compounds

(3aS,5R,8aR,9aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 135022024
(3aR,5S,5aS,8aR,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 24893981
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(1S,3R,7R,9R,10R,12R,14R)-9,14-dimethyl-4-methylidene-6,11-dioxatetracyclo[7.5.0.03,7.010,12]tetradecane-5,13-dione
CID 101320208
(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
(3aR,4aR,8R,8aS,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162930859
(3aR,8aS,9aR)-6,8-dihydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
CID 155512945
(3aR,5S,5aR,8S,8aS,9aR)-8,8a-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 163023391
(1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
CID 14313754
(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
CID 163192905

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione?
The IUPAC name of (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione (CID 162931303) is (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione is C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)CC[C@@H](C)[C@@H]3C[C@H]12.
What is the InChIKey of (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione?
The InChIKey is NDQHUIYPUSKCIU-RZJSXJPMSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15-/m1/s1.
What are the key properties of (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione?
(3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5R,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 162931303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).