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

C24H27NO7 — CID 23834383

IUPACmethyl (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
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(C)=C/c4cccc(O)c4)OC[C@@H]32)C1=O
InChIInChI=1S/C24H27NO7/c1-13(8-14-4-3-5-16(27)9-14)6-7-19-20-15(11-26)10-17-21(18(20)12-32-19)23(29)25(22(17)28)24(30)31-2/h3-5,8-9,17-19,21,26-27H,6-7,10-12H2,1-2H3/b13-8+/t17-,18+,19-,21-/m1/s1
InChIKeyVFJBKBZOPKNEKR-VVTPGVPJSA-N
MW441.48 g/mol
LogP2.65
Rot. Bonds5

About 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

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 (PubChem CID 23834383) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID23834383
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Namemethyl (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
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(C)=C/c4cccc(O)c4)OC[C@@H]32)C1=O
InChIInChI=1S/C24H27NO7/c1-13(8-14-4-3-5-16(27)9-14)6-7-19-20-15(11-26)10-17-21(18(20)12-32-19)23(29)25(22(17)28)24(30)31-2/h3-5,8-9,17-19,21,26-27H,6-7,10-12H2,1-2H3/b13-8+/t17-,18+,19-,21-/m1/s1
InChIKeyVFJBKBZOPKNEKR-VVTPGVPJSA-N
XLogP2.65
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.65
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-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-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-[(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
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 (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)-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
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
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23889978
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-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 23946501
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)-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
[3-[(3R,5aR,8aS,8bR)-3-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23862740
methyl (4R,6aR,9aS,9bR)-2-hydroxy-5-(hydroxymethyl)-4-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23974190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(C)=C/c4cccc(O)c4)OC[C@@H]32)C1=O.
What is the InChIKey of 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?
The InChIKey is VFJBKBZOPKNEKR-VVTPGVPJSA-N. The full InChI is InChI=1S/C24H27NO7/c1-13(8-14-4-3-5-16(27)9-14)6-7-19-20-15(11-26)10-17-21(18(20)12-32-19)23(29)25(22(17)28)24(30)31-2/h3-5,8-9,17-19,21,26-27H,6-7,10-12H2,1-2H3/b13-8+/t17-,18+,19-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 441.48 g/mol, XLogP of 2.65, 5 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-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is sourced from PubChem (CID 23834383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).