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

C27H33NO6 — CID 23946512

IUPACmethyl (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
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)CC)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C27H33NO6/c1-4-7-18-14-20-24(26(31)28(25(20)30)27(32)33-3)21-15-34-22(23(18)21)11-10-16(5-2)12-17-8-6-9-19(29)13-17/h6,8-9,12-13,20-22,24,29H,4-5,7,10-11,14-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1
InChIKeyJBSFTEOKWYJTDR-ZPLGEEBSSA-N
MW467.56 g/mol
LogP4.85
Rot. Bonds7

About 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

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 (PubChem CID 23946512) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID23946512
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Namemethyl (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
SMILESCCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)CC)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C27H33NO6/c1-4-7-18-14-20-24(26(31)28(25(20)30)27(32)33-3)21-15-34-22(23(18)21)11-10-16(5-2)12-17-8-6-9-19(29)13-17/h6,8-9,12-13,20-22,24,29H,4-5,7,10-11,14-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1
InChIKeyJBSFTEOKWYJTDR-ZPLGEEBSSA-N
XLogP4.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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-[(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 (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 (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 (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)-4-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23890109
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
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747345
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918570
methyl (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 23973987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C2[C@@H](CC/C(=C/c3cccc(O)c3)CC)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is JBSFTEOKWYJTDR-ZPLGEEBSSA-N. The full InChI is InChI=1S/C27H33NO6/c1-4-7-18-14-20-24(26(31)28(25(20)30)27(32)33-3)21-15-34-22(23(18)21)11-10-16(5-2)12-17-8-6-9-19(29)13-17/h6,8-9,12-13,20-22,24,29H,4-5,7,10-11,14-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23946512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).