(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione

C15H22O4 — CID 44568211

IUPAC(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
SMILESCOC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC(=O)[C@H]21
InChIInChI=1S/C15H22O4/c1-15-6-3-4-11(16)12(15)13-9(5-7-15)10(8-18-2)14(17)19-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-,12+,13-,15+/m0/s1
InChIKeyRULNKNXNKQTCDP-XABUFMANSA-N
MW266.34 g/mol
LogP1.96
Rot. Bonds2

About (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione

(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione (PubChem CID 44568211) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione.

Molecular Properties

Compound Name(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
PubChem CID44568211
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione
SMILESCOC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC(=O)[C@H]21
InChIInChI=1S/C15H22O4/c1-15-6-3-4-11(16)12(15)13-9(5-7-15)10(8-18-2)14(17)19-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-,12+,13-,15+/m0/s1
InChIKeyRULNKNXNKQTCDP-XABUFMANSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
The IUPAC name of (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione (CID 44568211) is (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione.
What is the SMILES notation for (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
The canonical SMILES for (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione is COC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC(=O)[C@H]21.
What is the InChIKey of (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
The InChIKey is RULNKNXNKQTCDP-XABUFMANSA-N. The full InChI is InChI=1S/C15H22O4/c1-15-6-3-4-11(16)12(15)13-9(5-7-15)10(8-18-2)14(17)19-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-,12+,13-,15+/m0/s1.
What are the key properties of (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione?
(3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione has a molecular weight of 266.34 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,9aS,9bS)-3-(methoxymethyl)-5a-methyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,9-dione is sourced from PubChem (CID 44568211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).