[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

C30H37B2NO8 — CID 23833861

IUPAC[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
SMILESCC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C30H37B2NO8/c1-4-18(12-21-9-10-22(16-34)40-21)8-11-26-27-23(17(2)3)14-24-28(25(27)15-31(37)41-26)30(36)33(29(24)35)20-7-5-6-19(13-20)32(38)39/h5-7,9-10,12-13,17,24-26,28,34,37-39H,4,8,11,14-16H2,1-3H3/b18-12+/t24-,25+,26-,28-/m1/s1
InChIKeySQGCHYIOHHMOSW-FMKPZGHKSA-N
MW561.25 g/mol
LogP2.68
Rot. Bonds9

About [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid

[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (PubChem CID 23833861) has the molecular formula C30H37B2NO8 and a molecular weight of 561.25 g/mol. Its IUPAC name is [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
PubChem CID23833861
Molecular FormulaC30H37B2NO8
Molecular Weight561.25 g/mol
Exact Mass561.27
IUPAC Name[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
SMILESCC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C30H37B2NO8/c1-4-18(12-21-9-10-22(16-34)40-21)8-11-26-27-23(17(2)3)14-24-28(25(27)15-31(37)41-26)30(36)33(29(24)35)20-7-5-6-19(13-20)32(38)39/h5-7,9-10,12-13,17,24-26,28,34,37-39H,4,8,11,14-16H2,1-3H3/b18-12+/t24-,25+,26-,28-/m1/s1
InChIKeySQGCHYIOHHMOSW-FMKPZGHKSA-N
XLogP2.68
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.25
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?
The IUPAC name of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid (CID 23833861) is [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?
The canonical SMILES for [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is CC/C(=C\c1ccc(CO)o1)CC[C@H]1OB(O)C[C@H]2C1=C(C(C)C)C[C@H]1C(=O)N(c3cccc(B(O)O)c3)C(=O)[C@H]12.
What is the InChIKey of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?
The InChIKey is SQGCHYIOHHMOSW-FMKPZGHKSA-N. The full InChI is InChI=1S/C30H37B2NO8/c1-4-18(12-21-9-10-22(16-34)40-21)8-11-26-27-23(17(2)3)14-24-28(25(27)15-31(37)41-26)30(36)33(29(24)35)20-7-5-6-19(13-20)32(38)39/h5-7,9-10,12-13,17,24-26,28,34,37-39H,4,8,11,14-16H2,1-3H3/b18-12+/t24-,25+,26-,28-/m1/s1.
What are the key properties of [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid?
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid has a molecular weight of 561.25 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid is sourced from PubChem (CID 23833861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).