(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C32H32BIN2O6S — CID 135754791

IUPAC(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCOc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(C)C[C@H]2C(=O)N(Cc4cccs4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O
InChIInChI=1S/C32H32BIN2O6S/c1-18-12-22-29(32(39)36(31(22)38)17-21-6-5-11-43-21)23-16-33(40)42-26(28(18)23)9-8-20(25-7-3-4-10-35-25)13-19-14-24(34)30(37)27(15-19)41-2/h3-7,10-11,13-15,22-23,26,29,37,40H,8-9,12,16-17H2,1-2H3/b20-13-/t22-,23+,26-,29-/m1/s1
InChIKeyVKKBYTKEGOBQLU-XGJWRZOKSA-N
MW710.40 g/mol
LogP5.80
Rot. Bonds8

About (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135754791) has the molecular formula C32H32BIN2O6S and a molecular weight of 710.40 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID135754791
Molecular FormulaC32H32BIN2O6S
Molecular Weight710.40 g/mol
Exact Mass710.11
IUPAC Name(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCOc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(C)C[C@H]2C(=O)N(Cc4cccs4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O
InChIInChI=1S/C32H32BIN2O6S/c1-18-12-22-29(32(39)36(31(22)38)17-21-6-5-11-43-21)23-16-33(40)42-26(28(18)23)9-8-20(25-7-3-4-10-35-25)13-19-14-24(34)30(37)27(15-19)41-2/h3-7,10-11,13-15,22-23,26,29,37,40H,8-9,12,16-17H2,1-2H3/b20-13-/t22-,23+,26-,29-/m1/s1
InChIKeyVKKBYTKEGOBQLU-XGJWRZOKSA-N
XLogP5.80
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.40
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135754791) is (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is COc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(C)C[C@H]2C(=O)N(Cc4cccs4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O.
What is the InChIKey of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is VKKBYTKEGOBQLU-XGJWRZOKSA-N. The full InChI is InChI=1S/C32H32BIN2O6S/c1-18-12-22-29(32(39)36(31(22)38)17-21-6-5-11-43-21)23-16-33(40)42-26(28(18)23)9-8-20(25-7-3-4-10-35-25)13-19-14-24(34)30(37)27(15-19)41-2/h3-7,10-11,13-15,22-23,26,29,37,40H,8-9,12,16-17H2,1-2H3/b20-13-/t22-,23+,26-,29-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 710.40 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135754791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).