[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate

C24H32O9 — CID 163013933

IUPAC[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2=C(COC(C)=O)C(OC(C)=O)CC(O)C2(C)CC2OC(=O)C(C)C21
InChIInChI=1S/C24H32O9/c1-7-11(2)22(28)33-21-19-12(3)23(29)32-17(19)9-24(6)18(27)8-16(31-14(5)26)15(20(21)24)10-30-13(4)25/h7,12,16-19,21,27H,8-10H2,1-6H3
InChIKeyJNCLQRFUXBSXMH-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.01
Rot. Bonds5

About [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate

[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate (PubChem CID 163013933) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
PubChem CID163013933
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2=C(COC(C)=O)C(OC(C)=O)CC(O)C2(C)CC2OC(=O)C(C)C21
InChIInChI=1S/C24H32O9/c1-7-11(2)22(28)33-21-19-12(3)23(29)32-17(19)9-24(6)18(27)8-16(31-14(5)26)15(20(21)24)10-30-13(4)25/h7,12,16-19,21,27H,8-10H2,1-6H3
InChIKeyJNCLQRFUXBSXMH-UHFFFAOYSA-N
XLogP2.01
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3aR,5R,5aR,7S,8aR,9S,9aR)-9-acetyloxy-5-hydroxy-1,5,8a-trimethyl-2,8-dioxo-1,3a,4,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 23256402
[(3R,3aR,4S,6S,6aR,7R,9aS,9bS)-4-acetyloxy-3,6,9-trimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
CID 71566762
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894
[(3R,3aS,4R,6R,6aR,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162924638
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021443
[(1S,3aR,5S,5aS,6S,8aS,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 163010670
[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
[11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate
CID 162850020
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
CID 72708602

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate (CID 163013933) is [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2=C(COC(C)=O)C(OC(C)=O)CC(O)C2(C)CC2OC(=O)C(C)C21.
What is the InChIKey of [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The InChIKey is JNCLQRFUXBSXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O9/c1-7-11(2)22(28)33-21-19-12(3)23(29)32-17(19)9-24(6)18(27)8-16(31-14(5)26)15(20(21)24)10-30-13(4)25/h7,12,16-19,21,27H,8-10H2,1-6H3.
What are the key properties of [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
[6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate has a molecular weight of 464.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-5-(acetyloxymethyl)-8-hydroxy-3,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163013933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).