4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

C20H30O5 — CID 155543080

IUPAC4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
SMILESC[C@@]1(CO)[C@H](O)CC[C@@]2(C)C3CC(C4=CCOC4=O)O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O5/c1-18-7-5-16(22)19(2,11-21)14(18)4-8-20(3)15(18)10-13(25-20)12-6-9-24-17(12)23/h6,13-16,21-22H,4-5,7-11H2,1-3H3/t13?,14-,15?,16+,18+,19-,20+/m0/s1
InChIKeyQTYVPMSAPQBXMM-ROGNSASMSA-N
MW350.46 g/mol
LogP2.20
Rot. Bonds2

About 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one (PubChem CID 155543080) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
PubChem CID155543080
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
SMILESC[C@@]1(CO)[C@H](O)CC[C@@]2(C)C3CC(C4=CCOC4=O)O[C@]3(C)CC[C@H]12
InChIInChI=1S/C20H30O5/c1-18-7-5-16(22)19(2,11-21)14(18)4-8-20(3)15(18)10-13(25-20)12-6-9-24-17(12)23/h6,13-16,21-22H,4-5,7-11H2,1-3H3/t13?,14-,15?,16+,18+,19-,20+/m0/s1
InChIKeyQTYVPMSAPQBXMM-ROGNSASMSA-N
XLogP2.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one with MolForge

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Related Compounds

4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-6-[[(2-methylphenyl)methylamino]methyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
CID 177188268
[(3aR,5aS,6R,7R,9aR,9bS)-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] hexanoate
CID 71590576
4-[(2S,3aR,5aS,6R,7R,9aR,9bS)-6-[[(3-fluorophenyl)methylamino]methyl]-7-hydroxy-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one
CID 177188211
4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one
CID 163319631
[(3aR,5aS,6R,7R,9aR)-3a,6,9a-trimethyl-2-(5-oxo-2H-furan-4-yl)-6-(trityloxymethyl)-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] 2-(4-bromophenoxy)-2-methylpropanoate
CID 53465128
4-[5-(5-bromothiophen-2-yl)-2,10,15-trimethyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-2H-furan-5-one
CID 163319703
4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 102261274
4-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11631693
4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
(1R)-2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606
(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 162817985

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The IUPAC name of 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one (CID 155543080) is 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one.
What is the SMILES notation for 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The canonical SMILES for 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one is C[C@@]1(CO)[C@H](O)CC[C@@]2(C)C3CC(C4=CCOC4=O)O[C@]3(C)CC[C@H]12.
What is the InChIKey of 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
The InChIKey is QTYVPMSAPQBXMM-ROGNSASMSA-N. The full InChI is InChI=1S/C20H30O5/c1-18-7-5-16(22)19(2,11-21)14(18)4-8-20(3)15(18)10-13(25-20)12-6-9-24-17(12)23/h6,13-16,21-22H,4-5,7-11H2,1-3H3/t13?,14-,15?,16+,18+,19-,20+/m0/s1.
What are the key properties of 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one?
4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5aS,6R,7R,9aR)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 155543080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).