(1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol

C16H26O4 — CID 139590030

IUPAC(1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol
SMILESCO[C@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)12(14)11(19-4)8-10-9-20-13(17)16(10,15)18/h8,11-13,17-18H,5-7,9H2,1-4H3/t11-,12-,13+,15-,16-/m0/s1
InChIKeyIJHNKNADBVNXOI-IGNRKKQASA-N
MW282.38 g/mol
LogP1.85
Rot. Bonds1

About (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol

(1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol (PubChem CID 139590030) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol.

Molecular Properties

Compound Name(1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol
PubChem CID139590030
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol
SMILESCO[C@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)12(14)11(19-4)8-10-9-20-13(17)16(10,15)18/h8,11-13,17-18H,5-7,9H2,1-4H3/t11-,12-,13+,15-,16-/m0/s1
InChIKeyIJHNKNADBVNXOI-IGNRKKQASA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol?
The IUPAC name of (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol (CID 139590030) is (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol.
What is the SMILES notation for (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol?
The canonical SMILES for (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol is CO[C@H]1C=C2CO[C@@H](O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol?
The InChIKey is IJHNKNADBVNXOI-IGNRKKQASA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)12(14)11(19-4)8-10-9-20-13(17)16(10,15)18/h8,11-13,17-18H,5-7,9H2,1-4H3/t11-,12-,13+,15-,16-/m0/s1.
What are the key properties of (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol?
(1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol has a molecular weight of 282.38 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,5aS,9aS,9bS)-5-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1,9b-diol is sourced from PubChem (CID 139590030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).