(1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol

C17H30O2 — CID 10539727

IUPAC(1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol
SMILESC[C@@H]1C(O)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C17H30O2/c1-11-13-16(4)9-6-8-15(2,3)12(16)7-10-17(13,5)19-14(11)18/h11-14,18H,6-10H2,1-5H3/t11-,12-,13+,14?,16-,17+/m0/s1
InChIKeyCGZJTCAIGDRFER-BDDCIQQHSA-N
MW266.42 g/mol
LogP3.97
Rot. Bonds

About (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol

(1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol (PubChem CID 10539727) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol.

Molecular Properties

Compound Name(1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol
PubChem CID10539727
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol
SMILESC[C@@H]1C(O)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C17H30O2/c1-11-13-16(4)9-6-8-15(2,3)12(16)7-10-17(13,5)19-14(11)18/h11-14,18H,6-10H2,1-5H3/t11-,12-,13+,14?,16-,17+/m0/s1
InChIKeyCGZJTCAIGDRFER-BDDCIQQHSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol?
The IUPAC name of (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol (CID 10539727) is (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol.
What is the SMILES notation for (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol?
The canonical SMILES for (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol is C[C@@H]1C(O)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12.
What is the InChIKey of (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol?
The InChIKey is CGZJTCAIGDRFER-BDDCIQQHSA-N. The full InChI is InChI=1S/C17H30O2/c1-11-13-16(4)9-6-8-15(2,3)12(16)7-10-17(13,5)19-14(11)18/h11-14,18H,6-10H2,1-5H3/t11-,12-,13+,14?,16-,17+/m0/s1.
What are the key properties of (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol?
(1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol has a molecular weight of 266.42 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5aS,9aS,9bR)-1,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-ol is sourced from PubChem (CID 10539727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).