(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol

C15H24O2 — CID 101316748

IUPAC(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
SMILESC[C@@H]1CO[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-9-17-15(16)8-7-12-6-4-5-11(2)14(12,3)13(10)15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1
InChIKeyRJFJUZTWJSYCPG-BJBXXJATSA-N
MW236.35 g/mol
LogP3.11
Rot. Bonds

About (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol

(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol (PubChem CID 101316748) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol.

Molecular Properties

Compound Name(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
PubChem CID101316748
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
SMILESC[C@@H]1CO[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H24O2/c1-10-9-17-15(16)8-7-12-6-4-5-11(2)14(12,3)13(10)15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1
InChIKeyRJFJUZTWJSYCPG-BJBXXJATSA-N
XLogP3.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol with MolForge

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Related Compounds

Armatin C
CID 11161444
Armatin A
CID 11322726
Armatin D
CID 11184702
(1S,2S,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 101860560
(1S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 21775095
1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 72801104
1,9,9a-Trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a,7-diol
CID 73836603
(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 101789793
(3S,3aS,5aR,6R,9aS,9bS)-3,5a,9-trimethyl-2-methylidene-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-6-ol
CID 163075279
(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
(1S,2S,3aS,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 16723325
(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 16723445

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The IUPAC name of (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol (CID 101316748) is (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol.
What is the SMILES notation for (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The canonical SMILES for (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol is C[C@@H]1CO[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12.
What is the InChIKey of (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The InChIKey is RJFJUZTWJSYCPG-BJBXXJATSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-9-17-15(16)8-7-12-6-4-5-11(2)14(12,3)13(10)15/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t10-,11+,13-,14-,15+/m1/s1.
What are the key properties of (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol has a molecular weight of 236.35 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol is sourced from PubChem (CID 101316748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).