methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

C26H31NO7 — CID 23747316

IUPACmethyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
SMILESCCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(C(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C26H31NO7/c1-3-4-15(11-16-5-8-18(29)9-6-16)7-10-21-22-17(13-28)12-19-23(20(22)14-34-21)25(31)27(24(19)30)26(32)33-2/h5-6,8-9,11,19-21,23,28-29H,3-4,7,10,12-14H2,1-2H3/b15-11+/t19-,20+,21-,23-/m1/s1
InChIKeyQTBUUAXKWRUVKB-UJEKYGOUSA-N
MW469.53 g/mol
LogP3.43
Rot. Bonds7

About methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate

methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (PubChem CID 23747316) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
PubChem CID23747316
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Namemethyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
SMILESCCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(C(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C26H31NO7/c1-3-4-15(11-16-5-8-18(29)9-6-16)7-10-21-22-17(13-28)12-19-23(20(22)14-34-21)25(31)27(24(19)30)26(32)33-2/h5-6,8-9,11,19-21,23,28-29H,3-4,7,10,12-14H2,1-2H3/b15-11+/t19-,20+,21-,23-/m1/s1
InChIKeyQTBUUAXKWRUVKB-UJEKYGOUSA-N
XLogP3.43
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate with MolForge

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Related Compounds

methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23974540
methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23805586
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946477
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974548
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23890575
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23834367
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945876
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23834383
methyl (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946512
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23945915
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862720
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974725

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The IUPAC name of methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (CID 23747316) is methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.
What is the SMILES notation for methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The canonical SMILES for methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is CCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(C(=O)OC)C(=O)[C@H]12.
What is the InChIKey of methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The InChIKey is QTBUUAXKWRUVKB-UJEKYGOUSA-N. The full InChI is InChI=1S/C26H31NO7/c1-3-4-15(11-16-5-8-18(29)9-6-16)7-10-21-22-17(13-28)12-19-23(20(22)14-34-21)25(31)27(24(19)30)26(32)33-2/h5-6,8-9,11,19-21,23,28-29H,3-4,7,10,12-14H2,1-2H3/b15-11+/t19-,20+,21-,23-/m1/s1.
What are the key properties of methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is sourced from PubChem (CID 23747316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).