(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione

C14H18O4 — CID 155521064

IUPAC(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C14H18O4/c1-7-9-3-4-14(2)10(12(9)18-13(7)17)5-8(15)6-11(14)16/h5,7,9,11-12,16H,3-4,6H2,1-2H3/t7-,9-,11+,12+,14+/m0/s1
InChIKeyVPRQMRXRWUYDQB-IXPLJYKUSA-N
MW250.29 g/mol
LogP1.22
Rot. Bonds

About (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 155521064) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID155521064
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C14H18O4/c1-7-9-3-4-14(2)10(12(9)18-13(7)17)5-8(15)6-11(14)16/h5,7,9,11-12,16H,3-4,6H2,1-2H3/t7-,9-,11+,12+,14+/m0/s1
InChIKeyVPRQMRXRWUYDQB-IXPLJYKUSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 155521064) is (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is C[C@@H]1C(=O)O[C@H]2C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is VPRQMRXRWUYDQB-IXPLJYKUSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-9-3-4-14(2)10(12(9)18-13(7)17)5-8(15)6-11(14)16/h5,7,9,11-12,16H,3-4,6H2,1-2H3/t7-,9-,11+,12+,14+/m0/s1.
What are the key properties of (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 250.29 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,6R,9bR)-6-hydroxy-3,5a-dimethyl-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 155521064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).