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

C15H24O2 — CID 23425577

IUPAC(1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
SMILESCC1CO[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)C12
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-/m0/s1
InChIKeyRJFJUZTWJSYCPG-NMGORUKBSA-N
MW236.35 g/mol
LogP3.11
Rot. Bonds

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

(1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol (PubChem CID 23425577) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3aS,9S,9aS)-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)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
PubChem CID23425577
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
SMILESCC1CO[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)C12
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-/m0/s1
InChIKeyRJFJUZTWJSYCPG-NMGORUKBSA-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)-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

(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
CID 162886109
(1aS,7R,7bR)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
CID 91753525
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
(3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 22297206
(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
(4S,4aR,5S,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102521129
(1S,7R,8S,9S,10R,13S,14S)-1,7,10,13-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22797461
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
1-(cyclopenten-1-yl)-2-methylcyclohexan-1-ol
CID 66801942
2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]-2,4,4-trimethyl-1,3-dioxetane
CID 164584818

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9S,9aS)-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)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol (CID 23425577) is (1S,3aS,9S,9aS)-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)-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)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol is CC1CO[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)C12.
What is the InChIKey of (1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The InChIKey is RJFJUZTWJSYCPG-NMGORUKBSA-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-/m0/s1.
What are the key properties of (1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
(1S,3aS,9S,9aS)-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)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol is sourced from PubChem (CID 23425577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).