(1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol

C16H26O4 — CID 156581536

IUPAC(1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol
SMILESCO[C@H]1C[C@@H](O)[C@]2(C)[C@@]3(C)CCC(C)=C[C@H]3O[C@]12CO
InChIInChI=1S/C16H26O4/c1-10-5-6-14(2)12(7-10)20-16(9-17)13(19-4)8-11(18)15(14,16)3/h7,11-13,17-18H,5-6,8-9H2,1-4H3/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyHUOIYUNHZSQGOK-OWDFPOFWSA-N
MW282.38 g/mol
LogP1.65
Rot. Bonds2

About (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol

(1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol (PubChem CID 156581536) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol.

Molecular Properties

Compound Name(1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol
PubChem CID156581536
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol
SMILESCO[C@H]1C[C@@H](O)[C@]2(C)[C@@]3(C)CCC(C)=C[C@H]3O[C@]12CO
InChIInChI=1S/C16H26O4/c1-10-5-6-14(2)12(7-10)20-16(9-17)13(19-4)8-11(18)15(14,16)3/h7,11-13,17-18H,5-6,8-9H2,1-4H3/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyHUOIYUNHZSQGOK-OWDFPOFWSA-N
XLogP1.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol?
The IUPAC name of (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol (CID 156581536) is (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol.
What is the SMILES notation for (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol?
The canonical SMILES for (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol is CO[C@H]1C[C@@H](O)[C@]2(C)[C@@]3(C)CCC(C)=C[C@H]3O[C@]12CO.
What is the InChIKey of (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol?
The InChIKey is HUOIYUNHZSQGOK-OWDFPOFWSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-5-6-14(2)12(7-10)20-16(9-17)13(19-4)8-11(18)15(14,16)3/h7,11-13,17-18H,5-6,8-9H2,1-4H3/t11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol?
(1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol has a molecular weight of 282.38 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,4aR,8aR,8bS)-3a-(hydroxymethyl)-3-methoxy-6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-1-ol is sourced from PubChem (CID 156581536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).