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

C18H22O6 — CID 163019484

IUPAC[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@H](C)[C@@]12C
InChIInChI=1S/C18H22O6/c1-5-13(20)24-15-14-10(3)16(21)23-11(14)8-18(22)12(19)7-6-9(2)17(15,18)4/h8-9,15,22H,5-7H2,1-4H3/t9-,15+,17-,18-/m0/s1
InChIKeyLUXCPKCHXRKQAY-HBROMSHWSA-N
MW334.37 g/mol
LogP1.82
Rot. Bonds2

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

[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate (PubChem CID 163019484) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate.

Molecular Properties

Compound Name[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate
PubChem CID163019484
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate
SMILESCCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@H](C)[C@@]12C
InChIInChI=1S/C18H22O6/c1-5-13(20)24-15-14-10(3)16(21)23-11(14)8-18(22)12(19)7-6-9(2)17(15,18)4/h8-9,15,22H,5-7H2,1-4H3/t9-,15+,17-,18-/m0/s1
InChIKeyLUXCPKCHXRKQAY-HBROMSHWSA-N
XLogP1.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) propanoate
CID 163019483
[(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
8a-hydroxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2,8-dione
CID 163054616
[(4S,4aR,5R,8S,8aR)-4,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162853747
(7-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
CID 21188193
[(4aR,5R,6R,7S)-3,4a,5-trimethyl-2-oxo-6-propanoyloxy-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl] cyclopropanecarboxylate
CID 70240411
[(4S,4aR,5S)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 132554816
(3-oxocyclopentyl) propanoate
CID 91481341
[(1S,9S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate
CID 154790791
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
(3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) propanoate
CID 163027418

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate?
The IUPAC name of [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate (CID 163019484) is [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate.
What is the SMILES notation for [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate?
The canonical SMILES for [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate is CCC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2(O)C(=O)CC[C@H](C)[C@@]12C.
What is the InChIKey of [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate?
The InChIKey is LUXCPKCHXRKQAY-HBROMSHWSA-N. The full InChI is InChI=1S/C18H22O6/c1-5-13(20)24-15-14-10(3)16(21)23-11(14)8-18(22)12(19)7-6-9(2)17(15,18)4/h8-9,15,22H,5-7H2,1-4H3/t9-,15+,17-,18-/m0/s1.
What are the key properties of [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate?
[(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate has a molecular weight of 334.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5S,8aR)-8a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] propanoate is sourced from PubChem (CID 163019484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).