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

C29H32BIN2O6 — CID 135744877

IUPAC(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C29H32BIN2O6/c1-4-17-14-19-26(29(36)33(2)28(19)35)20-15-30(37)39-23(25(17)20)9-8-18(22-7-5-6-10-32-22)11-16-12-21(31)27(34)24(13-16)38-3/h5-7,10-13,19-20,23,26,34,37H,4,8-9,14-15H2,1-3H3/b18-11-/t19-,20+,23-,26-/m1/s1
InChIKeyQCPFEFDPSHITHW-LIUSPKLUSA-N
MW642.30 g/mol
LogP4.56
Rot. Bonds7

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

(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135744877) has the molecular formula C29H32BIN2O6 and a molecular weight of 642.30 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

Compound Name(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
PubChem CID135744877
Molecular FormulaC29H32BIN2O6
Molecular Weight642.30 g/mol
Exact Mass642.14
IUPAC Name(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C29H32BIN2O6/c1-4-17-14-19-26(29(36)33(2)28(19)35)20-15-30(37)39-23(25(17)20)9-8-18(22-7-5-6-10-32-22)11-16-12-21(31)27(34)24(13-16)38-3/h5-7,10-13,19-20,23,26,34,37H,4,8-9,14-15H2,1-3H3/b18-11-/t19-,20+,23-,26-/m1/s1
InChIKeyQCPFEFDPSHITHW-LIUSPKLUSA-N
XLogP4.56
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione with MolForge

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Related Compounds

(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569291
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(hydroxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135598439
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(hydroxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569292
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135760154
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135555749
methyl (4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 135598437
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670999
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23945886
methyl (4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 135707555
(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
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135832176
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-(3-nitrophenyl)-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135787249

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The IUPAC name of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135744877) is (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.
What is the SMILES notation for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The canonical SMILES for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is CCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
The InChIKey is QCPFEFDPSHITHW-LIUSPKLUSA-N. The full InChI is InChI=1S/C29H32BIN2O6/c1-4-17-14-19-26(29(36)33(2)28(19)35)20-15-30(37)39-23(25(17)20)9-8-18(22-7-5-6-10-32-22)11-16-12-21(31)27(34)24(13-16)38-3/h5-7,10-13,19-20,23,26,34,37H,4,8-9,14-15H2,1-3H3/b18-11-/t19-,20+,23-,26-/m1/s1.
What are the key properties of (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 642.30 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135744877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).