(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C28H31NO5S — CID 23805633

IUPAC(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C28H31NO5S/c1-17(12-18-6-3-4-8-23(18)30)9-10-24-25-19(15-33-2)13-21-26(22(25)16-34-24)28(32)29(27(21)31)14-20-7-5-11-35-20/h3-8,11-12,21-22,24,26,30H,9-10,13-16H2,1-2H3/b17-12+/t21-,22+,24-,26-/m1/s1
InChIKeyDTNKGMUCMATUIN-VVGVXEQXSA-N
MW493.63 g/mol
LogP4.80
Rot. Bonds8

About (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805633) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23805633
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C28H31NO5S/c1-17(12-18-6-3-4-8-23(18)30)9-10-24-25-19(15-33-2)13-21-26(22(25)16-34-24)28(32)29(27(21)31)14-20-7-5-11-35-20/h3-8,11-12,21-22,24,26,30H,9-10,13-16H2,1-2H3/b17-12+/t21-,22+,24-,26-/m1/s1
InChIKeyDTNKGMUCMATUIN-VVGVXEQXSA-N
XLogP4.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.80
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 (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

(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
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946623
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23776648
(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707638
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946739
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918552
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946706
6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23974596
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747459
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946451
(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(hydroxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135799164
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946681

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805633) is (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is DTNKGMUCMATUIN-VVGVXEQXSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-17(12-18-6-3-4-8-23(18)30)9-10-24-25-19(15-33-2)13-21-26(22(25)16-34-24)28(32)29(27(21)31)14-20-7-5-11-35-20/h3-8,11-12,21-22,24,26,30H,9-10,13-16H2,1-2H3/b17-12+/t21-,22+,24-,26-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 493.63 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).