5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one

C14H20O3 — CID 162878701

IUPAC5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one
SMILESCC1=C2C3OC(=O)C(C)C3CC(C)(O)C2CC1
InChIInChI=1S/C14H20O3/c1-7-4-5-10-11(7)12-9(6-14(10,3)16)8(2)13(15)17-12/h8-10,12,16H,4-6H2,1-3H3
InChIKeyMEGXIWDJXDYORB-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.05
Rot. Bonds

About 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one

5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one (PubChem CID 162878701) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one.

Molecular Properties

Compound Name5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one
PubChem CID162878701
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one
SMILESCC1=C2C3OC(=O)C(C)C3CC(C)(O)C2CC1
InChIInChI=1S/C14H20O3/c1-7-4-5-10-11(7)12-9(6-14(10,3)16)8(2)13(15)17-12/h8-10,12,16H,4-6H2,1-3H3
InChIKeyMEGXIWDJXDYORB-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 3807142
(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
(3R,3aS,5S,5aS,9bR)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 15720108
(3S,3aS,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 162893257
(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 97046227
(1R,2R,5S,8S,9S,12S,13R,14S,15R,16R,17S,20S,21S,24S,25S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacos-3-ene-7,22,26-trione
CID 10649423
(3S,3aS,6aS,8S,9bS)-8-hydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10422126
(2R,5S,8S,9S,11R,13R,14R,15R,17R,19S,22S,23S,26S,27R)-11-hydroxy-3,8,11,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
CID 162789509
6-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 162846363
(1S,3aR,5S,5aR,8S,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 162847975

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one?
The IUPAC name of 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one (CID 162878701) is 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one.
What is the SMILES notation for 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one?
The canonical SMILES for 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one is CC1=C2C3OC(=O)C(C)C3CC(C)(O)C2CC1.
What is the InChIKey of 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one?
The InChIKey is MEGXIWDJXDYORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-7-4-5-10-11(7)12-9(6-14(10,3)16)8(2)13(15)17-12/h8-10,12,16H,4-6H2,1-3H3.
What are the key properties of 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one?
5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3,5,8-trimethyl-3a,4,5a,6,7,8b-hexahydro-3H-cyclopenta[g][1]benzofuran-2-one is sourced from PubChem (CID 162878701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).