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

C18H28O5 — CID 11551567

IUPAC(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol
SMILESC=C1[C@@H]2[C@@H](OC)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)C[C@@H]1C
InChIInChI=1S/C18H28O5/c1-9-7-13(19)18(3)14(10(9)2)12(20-4)8-11-15(18)17(22-6)23-16(11)21-5/h8-9,12-17,19H,2,7H2,1,3-6H3/t9-,12-,13+,14+,15+,16-,17+,18-/m0/s1
InChIKeyWWKLNYZIVVPDBN-JOLFBPBZSA-N
MW324.42 g/mol
LogP2.11
Rot. Bonds3

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

(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol (PubChem CID 11551567) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol.

Molecular Properties

Compound Name(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol
PubChem CID11551567
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol
SMILESC=C1[C@@H]2[C@@H](OC)C=C3[C@@H](OC)O[C@@H](OC)[C@@H]3[C@@]2(C)[C@H](O)C[C@@H]1C
InChIInChI=1S/C18H28O5/c1-9-7-13(19)18(3)14(10(9)2)12(20-4)8-11-15(18)17(22-6)23-16(11)21-5/h8-9,12-17,19H,2,7H2,1,3-6H3/t9-,12-,13+,14+,15+,16-,17+,18-/m0/s1
InChIKeyWWKLNYZIVVPDBN-JOLFBPBZSA-N
XLogP2.11
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
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)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol?
The IUPAC name of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol (CID 11551567) is (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol.
What is the SMILES notation for (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol?
The canonical SMILES for (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol is C=C1[C@@H]2[C@@H](OC)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)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol?
The InChIKey is WWKLNYZIVVPDBN-JOLFBPBZSA-N. The full InChI is InChI=1S/C18H28O5/c1-9-7-13(19)18(3)14(10(9)2)12(20-4)8-11-15(18)17(22-6)23-16(11)21-5/h8-9,12-17,19H,2,7H2,1,3-6H3/t9-,12-,13+,14+,15+,16-,17+,18-/m0/s1.
What are the key properties of (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol?
(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol has a molecular weight of 324.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 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)-1,3,5-trimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-ol is sourced from PubChem (CID 11551567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).