7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione

C14H18O3 — CID 44631570

IUPAC7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione
SMILESCC1CCC2C(C1)C(=O)C=C1COC(=O)C12C
InChIInChI=1S/C14H18O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyYTHVCRZNSXHBAK-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds

About 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione

7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione (PubChem CID 44631570) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione
PubChem CID44631570
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione
SMILESCC1CCC2C(C1)C(=O)C=C1COC(=O)C12C
InChIInChI=1S/C14H18O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyYTHVCRZNSXHBAK-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 221071
(+)-Alantolactone
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Bohlmann K2631
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(2S,5S,6S,9S)-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
CID 16682405
Nagilactone F
CID 181498
Drimenin
CID 442202
5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 3575
Tubiferin
CID 325139
(3aS,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione
CID 13855800
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 46881219

Frequently Asked Questions

What is the IUPAC name of 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
The IUPAC name of 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione (CID 44631570) is 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione.
What is the SMILES notation for 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
The canonical SMILES for 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione is CC1CCC2C(C1)C(=O)C=C1COC(=O)C12C.
What is the InChIKey of 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
The InChIKey is YTHVCRZNSXHBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-3-4-11-10(5-8)12(15)6-9-7-17-13(16)14(9,11)2/h6,8,10-11H,3-5,7H2,1-2H3.
What are the key properties of 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione has a molecular weight of 234.29 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione is sourced from PubChem (CID 44631570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).