(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate

C21H26O8 — CID 85410462

IUPAC(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1C(OC(C)=O)C=C(C)C2C3OC(=O)C(=C)C3C(O)CC12C
InChIInChI=1S/C21H26O8/c1-9-6-14(27-12(4)23)18(29-19(25)10(2)8-22)21(5)7-13(24)15-11(3)20(26)28-17(15)16(9)21/h6,13-18,22,24H,2-3,7-8H2,1,4-5H3
InChIKeyRUPPLVQWGFWPIY-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.82
Rot. Bonds4

About (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate

(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate (PubChem CID 85410462) has the molecular formula C21H26O8 and a molecular weight of 406.43 g/mol. Its IUPAC name is (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate
PubChem CID85410462
Molecular FormulaC21H26O8
Molecular Weight406.43 g/mol
Exact Mass406.16
IUPAC Name(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC1C(OC(C)=O)C=C(C)C2C3OC(=O)C(=C)C3C(O)CC12C
InChIInChI=1S/C21H26O8/c1-9-6-14(27-12(4)23)18(29-19(25)10(2)8-22)21(5)7-13(24)15-11(3)20(26)28-17(15)16(9)21/h6,13-18,22,24H,2-3,7-8H2,1,4-5H3
InChIKeyRUPPLVQWGFWPIY-UHFFFAOYSA-N
XLogP0.82
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[(3aR,4S,5aR,6R,7R,9aS,9bR)-4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162932294
(4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162872767
[(1S,2S,6R,7S,9R,10R,11S,12R,14S)-11-acetyloxy-7-hydroxy-9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-10-yl] 2-(hydroxymethyl)prop-2-enoate
CID 10982732
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)prop-2-enoate
CID 162789985
(3aR,4S,5aS,6S,9aS,9bR)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 162879391
4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14191287
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 2-(hydroxymethyl)but-2-enoate
CID 162890380
(6-acetyloxy-7-methoxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 85134494
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994
[(3aR,4S,5aR,6R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 101398961
(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 3-methylbutanoate
CID 163002887

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate (CID 85410462) is (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC1C(OC(C)=O)C=C(C)C2C3OC(=O)C(=C)C3C(O)CC12C.
What is the InChIKey of (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is RUPPLVQWGFWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8/c1-9-6-14(27-12(4)23)18(29-19(25)10(2)8-22)21(5)7-13(24)15-11(3)20(26)28-17(15)16(9)21/h6,13-18,22,24H,2-3,7-8H2,1,4-5H3.
What are the key properties of (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate?
(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 406.43 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 85410462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).