(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol

C16H26O4 — CID 163194576

IUPAC(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
SMILESCO[C@@H]1O[C@]2(O)CCC3=C[C@H](O)C[C@@H](C)[C@]3(C)[C@@H]2[C@H]1C
InChIInChI=1S/C16H26O4/c1-9-7-12(17)8-11-5-6-16(18)13(15(9,11)3)10(2)14(19-4)20-16/h8-10,12-14,17-18H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15+,16-/m1/s1
InChIKeyVNYFBYDPZXXVGG-PYUNUYJDSA-N
MW282.38 g/mol
LogP2.06
Rot. Bonds1

About (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol

(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol (PubChem CID 163194576) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol.

Molecular Properties

Compound Name(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
PubChem CID163194576
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
SMILESCO[C@@H]1O[C@]2(O)CCC3=C[C@H](O)C[C@@H](C)[C@]3(C)[C@@H]2[C@H]1C
InChIInChI=1S/C16H26O4/c1-9-7-12(17)8-11-5-6-16(18)13(15(9,11)3)10(2)14(19-4)20-16/h8-10,12-14,17-18H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15+,16-/m1/s1
InChIKeyVNYFBYDPZXXVGG-PYUNUYJDSA-N
XLogP2.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
The IUPAC name of (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol (CID 163194576) is (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol.
What is the SMILES notation for (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
The canonical SMILES for (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol is CO[C@@H]1O[C@]2(O)CCC3=C[C@H](O)C[C@@H](C)[C@]3(C)[C@@H]2[C@H]1C.
What is the InChIKey of (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
The InChIKey is VNYFBYDPZXXVGG-PYUNUYJDSA-N. The full InChI is InChI=1S/C16H26O4/c1-9-7-12(17)8-11-5-6-16(18)13(15(9,11)3)10(2)14(19-4)20-16/h8-10,12-14,17-18H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol?
(1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol has a molecular weight of 282.38 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,7R,9R,9aR,9bS)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol is sourced from PubChem (CID 163194576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).