(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

C29H32ClNO4S — CID 23776648

IUPAC(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
SMILESC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C29H32ClNO4S/c1-16(2)21-13-22-27(29(34)31(28(22)33)14-20-5-4-10-36-20)23-15-35-25(26(21)23)9-6-17(3)11-18-7-8-19(32)12-24(18)30/h4-5,7-8,10-12,16,22-23,25,27,32H,6,9,13-15H2,1-3H3/b17-11+/t22-,23+,25-,27-/m1/s1
InChIKeyVOWBUBUUCKSVDT-DJHJDPQJSA-N
MW526.10 g/mol
LogP6.46
Rot. Bonds7

About (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

(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 (PubChem CID 23776648) has the molecular formula C29H32ClNO4S and a molecular weight of 526.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23776648
Molecular FormulaC29H32ClNO4S
Molecular Weight526.10 g/mol
Exact Mass525.17
IUPAC Name(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
SMILESC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C29H32ClNO4S/c1-16(2)21-13-22-27(29(34)31(28(22)33)14-20-5-4-10-36-20)23-15-35-25(26(21)23)9-6-17(3)11-18-7-8-19(32)12-24(18)30/h4-5,7-8,10-12,16,22-23,25,27,32H,6,9,13-15H2,1-3H3/b17-11+/t22-,23+,25-,27-/m1/s1
InChIKeyVOWBUBUUCKSVDT-DJHJDPQJSA-N
XLogP6.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.46
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is VOWBUBUUCKSVDT-DJHJDPQJSA-N. The full InChI is InChI=1S/C29H32ClNO4S/c1-16(2)21-13-22-27(29(34)31(28(22)33)14-20-5-4-10-36-20)23-15-35-25(26(21)23)9-6-17(3)11-18-7-8-19(32)12-24(18)30/h4-5,7-8,10-12,16,22-23,25,27,32H,6,9,13-15H2,1-3H3/b17-11+/t22-,23+,25-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.10 g/mol, XLogP of 6.46, 7 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-[(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 is sourced from PubChem (CID 23776648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).