1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol

C15H24O3 — CID 72801104

IUPAC1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
SMILESCC1C(O)OC2CCC3=CC(O)CC(C)C3(C)C21
InChIInChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3
InChIKeyTTXJNGFMQRHAHH-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.08
Rot. Bonds

About 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol

1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol (PubChem CID 72801104) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol.

Molecular Properties

Compound Name1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
PubChem CID72801104
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
SMILESCC1C(O)OC2CCC3=CC(O)CC(C)C3(C)C21
InChIInChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3
InChIKeyTTXJNGFMQRHAHH-UHFFFAOYSA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol with MolForge

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Related Compounds

(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
CID 11161444
[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
CID 53248052
4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130149133
(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
CID 74052278
5,12-dihydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-one
CID 574642
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
(1S,3S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70586351
(4R,5S)-3,4-bis(hydroxymethyl)-4,5-dimethylcyclohex-2-en-1-ol
CID 130905899
(4R,6S,7S)-1,2-dimethyl-9-methylidene-5-oxatricyclo[5.2.2.04,8]undecan-6-ol
CID 135041001
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285

Frequently Asked Questions

What is the IUPAC name of 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
The IUPAC name of 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol (CID 72801104) is 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol.
What is the SMILES notation for 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
The canonical SMILES for 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol is CC1C(O)OC2CCC3=CC(O)CC(C)C3(C)C21.
What is the InChIKey of 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
The InChIKey is TTXJNGFMQRHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3.
What are the key properties of 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol has a molecular weight of 252.35 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol is sourced from PubChem (CID 72801104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).