[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate

C19H24O6 — CID 101456858

IUPAC[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
SMILESCC1=C2C(=C[C@@]3(O)C(=O)CC[C@@H](C)[C@]3(C)[C@H]2OC(=O)C(C)C)OC1=O
InChIInChI=1S/C19H24O6/c1-9(2)16(21)25-15-14-11(4)17(22)24-12(14)8-19(23)13(20)7-6-10(3)18(15,19)5/h8-10,15,23H,6-7H2,1-5H3/t10-,15+,18-,19-/m1/s1
InChIKeyGUIUSCZLHIXZMW-WUARICJSSA-N
MW348.40 g/mol
LogP2.06
Rot. Bonds2

About [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate

[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate (PubChem CID 101456858) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
PubChem CID101456858
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
SMILESCC1=C2C(=C[C@@]3(O)C(=O)CC[C@@H](C)[C@]3(C)[C@H]2OC(=O)C(C)C)OC1=O
InChIInChI=1S/C19H24O6/c1-9(2)16(21)25-15-14-11(4)17(22)24-12(14)8-19(23)13(20)7-6-10(3)18(15,19)5/h8-10,15,23H,6-7H2,1-5H3/t10-,15+,18-,19-/m1/s1
InChIKeyGUIUSCZLHIXZMW-WUARICJSSA-N
XLogP2.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

Res-1149-2
CID 10407821
(1S,4R,8S,9R,10R,12R)-10-hydroxy-4,8,10-trimethyl-9-[(E,5Z)-3-methyl-5-(3-methyl-5-oxofuran-2-ylidene)pent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 44157614
(2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester
CID 10570512
(3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f]benzofuran-2,9-dione
CID 101627297
(4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione
CID 10782510
(2E,4E)-6-[[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl]oxy]-6-oxohexa-2,4-dienoic acid
CID 44480216
(4aS,10aR,11aS,11bR)-11a-hydroxy-4,4,8,11b-tetramethyl-2,4a,5,6,10a,11-hexahydro-1H-naphtho[2,1-f][1]benzofuran-3,9-dione
CID 101627611
hedychilactone D
CID 25181412
3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 52943704
[(4aR,5R,6S,8R,8aR)-8-hydroxy-3,5,8a-trimethyl-2-oxo-4,4a,5,6,7,8-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 86294815
(1S,2S,7R,9R,17R)-14-(hydroxymethyl)-4,15-dimethoxy-2,17-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
CID 127042443
(4aS,5S,8R,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 145955332

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
The IUPAC name of [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate (CID 101456858) is [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
The canonical SMILES for [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate is CC1=C2C(=C[C@@]3(O)C(=O)CC[C@@H](C)[C@]3(C)[C@H]2OC(=O)C(C)C)OC1=O.
What is the InChIKey of [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
The InChIKey is GUIUSCZLHIXZMW-WUARICJSSA-N. The full InChI is InChI=1S/C19H24O6/c1-9(2)16(21)25-15-14-11(4)17(22)24-12(14)8-19(23)13(20)7-6-10(3)18(15,19)5/h8-10,15,23H,6-7H2,1-5H3/t10-,15+,18-,19-/m1/s1.
What are the key properties of [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
[(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,5R,8aS)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate is sourced from PubChem (CID 101456858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).