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

C14H18O3 — CID 11601100

IUPAC(5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione
SMILESC[C@H]1CC[C@H]2[C@H](C1)C(=O)C=C1COC(=O)[C@@]12C
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/t8-,10-,11-,14-/m0/s1
InChIKeyYTHVCRZNSXHBAK-AEHQLWAISA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds

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

(5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione (PubChem CID 11601100) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione
PubChem CID11601100
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione
SMILESC[C@H]1CC[C@H]2[C@H](C1)C(=O)C=C1COC(=O)[C@@]12C
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/t8-,10-,11-,14-/m0/s1
InChIKeyYTHVCRZNSXHBAK-AEHQLWAISA-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 (5aS,7S,9aS,9bR)-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

CID 221071
CID 221071
CID 72724
CID 72724
CID 327378
CID 327378
CID 329302
CID 329302
CID 16682405
CID 16682405
CID 72540
CID 72540
CID 181498
CID 181498
CID 442202
CID 442202
CID 3575
CID 3575
CID 325139
CID 325139
CID 13855800
CID 13855800
CID 46881219
CID 46881219

Frequently Asked Questions

What is the IUPAC name of (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
The IUPAC name of (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione (CID 11601100) is (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione.
What is the SMILES notation for (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
The canonical SMILES for (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione is C[C@H]1CC[C@H]2[C@H](C1)C(=O)C=C1COC(=O)[C@@]12C.
What is the InChIKey of (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
The InChIKey is YTHVCRZNSXHBAK-AEHQLWAISA-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/t8-,10-,11-,14-/m0/s1.
What are the key properties of (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione?
(5aS,7S,9aS,9bR)-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 (5aS,7S,9aS,9bR)-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1,5-dione is sourced from PubChem (CID 11601100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).