(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C31H40INO5 — CID 23974769

IUPAC(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOc1cc(/C=C(\C)CC[C@H]2OC[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc(I)c1O
InChIInChI=1S/C31H40INO5/c1-17(2)21-15-22-28(31(36)33(30(22)35)20-8-6-5-7-9-20)23-16-38-25(27(21)23)11-10-18(3)12-19-13-24(32)29(34)26(14-19)37-4/h12-14,17,20,22-23,25,28,34H,5-11,15-16H2,1-4H3/b18-12+/t22-,23+,25-,28-/m1/s1
InChIKeyURMQTKPLZPBYFT-CANFGCPLSA-N
MW633.57 g/mol
LogP6.49
Rot. Bonds7

About (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23974769) has the molecular formula C31H40INO5 and a molecular weight of 633.57 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23974769
Molecular FormulaC31H40INO5
Molecular Weight633.57 g/mol
Exact Mass633.20
IUPAC Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOc1cc(/C=C(\C)CC[C@H]2OC[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc(I)c1O
InChIInChI=1S/C31H40INO5/c1-17(2)21-15-22-28(31(36)33(30(22)35)20-8-6-5-7-9-20)23-16-38-25(27(21)23)11-10-18(3)12-19-13-24(32)29(34)26(14-19)37-4/h12-14,17,20,22-23,25,28,34H,5-11,15-16H2,1-4H3/b18-12+/t22-,23+,25-,28-/m1/s1
InChIKeyURMQTKPLZPBYFT-CANFGCPLSA-N
XLogP6.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-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)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23974769) is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COc1cc(/C=C(\C)CC[C@H]2OC[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@H]23)cc(I)c1O.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is URMQTKPLZPBYFT-CANFGCPLSA-N. The full InChI is InChI=1S/C31H40INO5/c1-17(2)21-15-22-28(31(36)33(30(22)35)20-8-6-5-7-9-20)23-16-38-25(27(21)23)11-10-18(3)12-19-13-24(32)29(34)26(14-19)37-4/h12-14,17,20,22-23,25,28,34H,5-11,15-16H2,1-4H3/b18-12+/t22-,23+,25-,28-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 633.57 g/mol, XLogP of 6.49, 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)-7-cyclohexyl-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23974769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).