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

C29H32ClNO4S — CID 23834519

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C29H32ClNO4S/c1-3-5-18(13-19-8-9-20(32)14-24(19)30)7-10-25-26-17(2)12-22-27(23(26)16-35-25)29(34)31(28(22)33)15-21-6-4-11-36-21/h4,6,8-9,11,13-14,22-23,25,27,32H,3,5,7,10,12,15-16H2,1-2H3/b18-13+/t22-,23+,25-,27-/m1/s1
InChIKeyBMUYTJJNIWAQIE-VWNDWXDDSA-N
MW526.10 g/mol
LogP6.61
Rot. Bonds8

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

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834519) has the molecular formula C29H32ClNO4S and a molecular weight of 526.10 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-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-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23834519
Molecular FormulaC29H32ClNO4S
Molecular Weight526.10 g/mol
Exact Mass525.17
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C29H32ClNO4S/c1-3-5-18(13-19-8-9-20(32)14-24(19)30)7-10-25-26-17(2)12-22-27(23(26)16-35-25)29(34)31(28(22)33)15-21-6-4-11-36-21/h4,6,8-9,11,13-14,22-23,25,27,32H,3,5,7,10,12,15-16H2,1-2H3/b18-13+/t22-,23+,25-,27-/m1/s1
InChIKeyBMUYTJJNIWAQIE-VWNDWXDDSA-N
XLogP6.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-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-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834519) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-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-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-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-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is BMUYTJJNIWAQIE-VWNDWXDDSA-N. The full InChI is InChI=1S/C29H32ClNO4S/c1-3-5-18(13-19-8-9-20(32)14-24(19)30)7-10-25-26-17(2)12-22-27(23(26)16-35-25)29(34)31(28(22)33)15-21-6-4-11-36-21/h4,6,8-9,11,13-14,22-23,25,27,32H,3,5,7,10,12,15-16H2,1-2H3/b18-13+/t22-,23+,25-,27-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 526.10 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]hexyl]-4-methyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).