3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione

C15H22O3 — CID 163113077

IUPAC3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
SMILESCC1C(=O)OC2CC3C(=O)CCC(C)C3(C)CC21
InChIInChI=1S/C15H22O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8-11,13H,4-7H2,1-3H3
InChIKeyRLDRZSAZEAWMSP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

About 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione

3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione (PubChem CID 163113077) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
PubChem CID163113077
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
SMILESCC1C(=O)OC2CC3C(=O)CCC(C)C3(C)CC21
InChIInChI=1S/C15H22O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8-11,13H,4-7H2,1-3H3
InChIKeyRLDRZSAZEAWMSP-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione with MolForge

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Related Compounds

(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3R,3aR,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 68910969
(3S,3aR,4aS,5S,8aR,9aS)-3,5,8a-trimethyl-3a,4,4a,5,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,6-dione
CID 14414771
1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 163044661
3,4a,5-trimethyl-3,3a,4,5,6,7,8,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163072031
(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
CID 156581651
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
(3R,3aS,6S)-6-butyl-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 156623899
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
(1S,3S,5R,8R,10S,12R,15S)-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
CID 162988796

Frequently Asked Questions

What is the IUPAC name of 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione?
The IUPAC name of 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione (CID 163113077) is 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione.
What is the SMILES notation for 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione?
The canonical SMILES for 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione is CC1C(=O)OC2CC3C(=O)CCC(C)C3(C)CC21.
What is the InChIKey of 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione?
The InChIKey is RLDRZSAZEAWMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione?
3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione is sourced from PubChem (CID 163113077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).