(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol

C17H26O5 — CID 11522458

IUPAC(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol
SMILESC=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)C[C@@H]1C
InChIInChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1
InChIKeyKFRZYNUEUBAILG-UQHHHJTPSA-N
MW310.39 g/mol
LogP1.46
Rot. Bonds2

About (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol

(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol (PubChem CID 11522458) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol.

Molecular Properties

Compound Name(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol
PubChem CID11522458
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol
SMILESC=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)C[C@@H]1C
InChIInChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1
InChIKeyKFRZYNUEUBAILG-UQHHHJTPSA-N
XLogP1.46
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol?
The IUPAC name of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol (CID 11522458) is (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol.
What is the SMILES notation for (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol?
The canonical SMILES for (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol is C=C1[C@@H]2[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)C[C@@H]1C.
What is the InChIKey of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol?
The InChIKey is KFRZYNUEUBAILG-UQHHHJTPSA-N. The full InChI is InChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1.
What are the key properties of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol?
(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol has a molecular weight of 310.39 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol is sourced from PubChem (CID 11522458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).