[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

C37H42O10 — CID 177394587

IUPAC[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2([C@@]23CC4=CC(=O)C[C@H](C)[C@@]4(C)[C@H](OC(C)=O)C2=C(C)C(=O)O3)CC2=CC(=O)C[C@H](C)[C@]21C
InChIInChI=1S/C37H42O10/c1-10-17(2)31(41)45-30-28-21(6)33(43)47-37(28,16-24-14-26(40)12-19(4)35(24,30)9)36-15-23-13-25(39)11-18(3)34(23,8)29(44-22(7)38)27(36)20(5)32(42)46-36/h10,13-14,18-19,29-30H,11-12,15-16H2,1-9H3/b17-10-/t18-,19-,29+,30+,34+,35+,36+,37+/m0/s1
InChIKeyJDBIZNJGNOXJBB-BCLKLPQFSA-N
MW646.73 g/mol
LogP4.91
Rot. Bonds4

About [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 177394587) has the molecular formula C37H42O10 and a molecular weight of 646.73 g/mol. Its IUPAC name is [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID177394587
Molecular FormulaC37H42O10
Molecular Weight646.73 g/mol
Exact Mass646.28
IUPAC Name[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2([C@@]23CC4=CC(=O)C[C@H](C)[C@@]4(C)[C@H](OC(C)=O)C2=C(C)C(=O)O3)CC2=CC(=O)C[C@H](C)[C@]21C
InChIInChI=1S/C37H42O10/c1-10-17(2)31(41)45-30-28-21(6)33(43)47-37(28,16-24-14-26(40)12-19(4)35(24,30)9)36-15-23-13-25(39)11-18(3)34(23,8)29(44-22(7)38)27(36)20(5)32(42)46-36/h10,13-14,18-19,29-30H,11-12,15-16H2,1-9H3/b17-10-/t18-,19-,29+,30+,34+,35+,36+,37+/m0/s1
InChIKeyJDBIZNJGNOXJBB-BCLKLPQFSA-N
XLogP4.91
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.73
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 11727702
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(4S,4aR,5R,6S,9aR)-4,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14287026
[(4S,4aR,5S)-2-hydroxy-3,4a,5-trimethyl-7-oxo-2,4,5,6-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 132554805
[(4S,4aR,5S,8aR,9aS)-9a-methoxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 71763434
[(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
[(4S,4aR,5S,8S,8aS,9R,9aR)-4,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
CID 102141781
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(4aR,5S)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
CID 154812604
(9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl) 3-methylbut-2-enoate
CID 85358574
[(4S,4aR,5S,9aR)-9a-hydroxy-3,4a,5-trimethyl-2,8-dioxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbut-2-enoate
CID 10992015

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate (CID 177394587) is [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2([C@@]23CC4=CC(=O)C[C@H](C)[C@@]4(C)[C@H](OC(C)=O)C2=C(C)C(=O)O3)CC2=CC(=O)C[C@H](C)[C@]21C.
What is the InChIKey of [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JDBIZNJGNOXJBB-BCLKLPQFSA-N. The full InChI is InChI=1S/C37H42O10/c1-10-17(2)31(41)45-30-28-21(6)33(43)47-37(28,16-24-14-26(40)12-19(4)35(24,30)9)36-15-23-13-25(39)11-18(3)34(23,8)29(44-22(7)38)27(36)20(5)32(42)46-36/h10,13-14,18-19,29-30H,11-12,15-16H2,1-9H3/b17-10-/t18-,19-,29+,30+,34+,35+,36+,37+/m0/s1.
What are the key properties of [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate?
[(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 646.73 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,9aR)-9a-[(4S,4aR,5S,9aR)-4-acetyloxy-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-9a-yl]-3,4a,5-trimethyl-2,7-dioxo-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 177394587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).