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

C15H22O3 — CID 156581649

IUPAC(3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2C[C@@H]3C(=O)CC[C@H](C)[C@@]3(C)C[C@H]21
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/t8-,9-,10-,11+,13-,15+/m0/s1
InChIKeyRLDRZSAZEAWMSP-FQSJUBHBSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

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

(3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione (PubChem CID 156581649) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
PubChem CID156581649
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
SMILESC[C@@H]1C(=O)O[C@H]2C[C@@H]3C(=O)CC[C@H](C)[C@@]3(C)C[C@H]21
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/t8-,9-,10-,11+,13-,15+/m0/s1
InChIKeyRLDRZSAZEAWMSP-FQSJUBHBSA-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 (3S,3aS,4aR,5S,8aS,9aS)-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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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aR,5S,8aS,9aS)-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 (3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione (CID 156581649) is (3S,3aS,4aR,5S,8aS,9aS)-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 (3S,3aS,4aR,5S,8aS,9aS)-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 (3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione is C[C@@H]1C(=O)O[C@H]2C[C@@H]3C(=O)CC[C@H](C)[C@@]3(C)C[C@H]21.
What is the InChIKey of (3S,3aS,4aR,5S,8aS,9aS)-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-FQSJUBHBSA-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/t8-,9-,10-,11+,13-,15+/m0/s1.
What are the key properties of (3S,3aS,4aR,5S,8aS,9aS)-3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione?
(3S,3aS,4aR,5S,8aS,9aS)-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 (3S,3aS,4aR,5S,8aS,9aS)-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 156581649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).