[(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

C21H32O6 — CID 162800353

IUPAC[(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
SMILESCCCCCC(=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/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3/t14-,15-,17+,20-,21-/m1/s1
InChIKeyWQPFOWNSHXWLAY-CLFNVJJBSA-N
MW380.48 g/mol
LogP2.51
Rot. Bonds5

About [(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

[(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 (PubChem CID 162800353) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162800353
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(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
SMILESCCCCCC(=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/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3/t14-,15-,17+,20-,21-/m1/s1
InChIKeyWQPFOWNSHXWLAY-CLFNVJJBSA-N
XLogP2.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.51
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,9aS,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate with MolForge

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Related Compounds

[(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
[(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
(2-oxooxan-3-yl) hexanoate
CID 154966078
(3-hydroxy-8-oxo-1,7-dioxaspiro[4.4]nonan-4-yl) hexanoate
CID 85158634
[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate
CID 163477845
[(3R,4aR,10S,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-piperidin-1-ylbutanoate;hydrochloride
CID 45260349
cyclopropyl decanoate
CID 154321154
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
[(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
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC(=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,9aS,9bS)-9,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] hexanoate?
The InChIKey is WQPFOWNSHXWLAY-CLFNVJJBSA-N. The full InChI is InChI=1S/C21H32O6/c1-5-6-7-8-16(23)27-14-11-13-18(24)26-12-21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17,22,25H,5-10,12H2,1-4H3/t14-,15-,17+,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162800353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).