[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate

C23H36O6 — CID 146683546

IUPAC[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@@]2(C)[C@H](O)CCC(C)(C)[C@H]12
InChIInChI=1S/C23H36O6/c1-5-6-7-8-9-10-18(25)29-16-13-15-20(26)28-14-23(15,27)22(4)17(24)11-12-21(2,3)19(16)22/h13,16-17,19,24,27H,5-12,14H2,1-4H3/t16-,17-,19+,22+,23-/m1/s1
InChIKeyGHHVNQCISPLABX-AZQRIICFSA-N
MW408.54 g/mol
LogP3.29
Rot. Bonds7

About [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate

[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate (PubChem CID 146683546) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate.

Molecular Properties

Compound Name[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate
PubChem CID146683546
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate
SMILESCCCCCCCC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@@]2(C)[C@H](O)CCC(C)(C)[C@H]12
InChIInChI=1S/C23H36O6/c1-5-6-7-8-9-10-18(25)29-16-13-15-20(26)28-14-23(15,27)22(4)17(24)11-12-21(2,3)19(16)22/h13,16-17,19,24,27H,5-12,14H2,1-4H3/t16-,17-,19+,22+,23-/m1/s1
InChIKeyGHHVNQCISPLABX-AZQRIICFSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate with MolForge

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Related Compounds

[(5R,5aS,9R,9aS,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate
CID 162800353
[(1R,4R,4aS,5R,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
CID 124815584
[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
CID 124815585
[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] octanoate
CID 10500737
cyclopropyl decanoate
CID 154321154
(2-oxooxan-3-yl) hexanoate
CID 154966078
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
CID 25034405
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
cyclobutyl pentadecanoate
CID 46229794
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757

Frequently Asked Questions

What is the IUPAC name of [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate?
The IUPAC name of [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate (CID 146683546) is [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate.
What is the SMILES notation for [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate?
The canonical SMILES for [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate is CCCCCCCC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@@]2(C)[C@H](O)CCC(C)(C)[C@H]12.
What is the InChIKey of [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate?
The InChIKey is GHHVNQCISPLABX-AZQRIICFSA-N. The full InChI is InChI=1S/C23H36O6/c1-5-6-7-8-9-10-18(25)29-16-13-15-20(26)28-14-23(15,27)22(4)17(24)11-12-21(2,3)19(16)22/h13,16-17,19,24,27H,5-12,14H2,1-4H3/t16-,17-,19+,22+,23-/m1/s1.
What are the key properties of [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate?
[(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate has a molecular weight of 408.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aS,9R,9aR,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] octanoate is sourced from PubChem (CID 146683546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).