6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

C29H37BClNO7 — CID 23805129

IUPAC6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
SMILESCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
InChIInChI=1S/C29H37BClNO7/c1-3-18(14-19-9-10-20(33)15-23(19)31)8-11-24-26-17(2)13-21-27(22(26)16-30(38)39-24)29(37)32(28(21)36)12-6-4-5-7-25(34)35/h9-10,14-15,21-22,24,27,33,38H,3-8,11-13,16H2,1-2H3,(H,34,35)/b18-14+/t21-,22+,24-,27-/m1/s1
InChIKeyYIPIQBAQNWOSLO-XOSVDWCYSA-N
MW557.88 g/mol
LogP5.08
Rot. Bonds11

About 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid

6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (PubChem CID 23805129) has the molecular formula C29H37BClNO7 and a molecular weight of 557.88 g/mol. Its IUPAC name is 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
PubChem CID23805129
Molecular FormulaC29H37BClNO7
Molecular Weight557.88 g/mol
Exact Mass557.24
IUPAC Name6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
SMILESCC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
InChIInChI=1S/C29H37BClNO7/c1-3-18(14-19-9-10-20(33)15-23(19)31)8-11-24-26-17(2)13-21-27(22(26)16-30(38)39-24)29(37)32(28(21)36)12-6-4-5-7-25(34)35/h9-10,14-15,21-22,24,27,33,38H,3-8,11-13,16H2,1-2H3,(H,34,35)/b18-14+/t21-,22+,24-,27-/m1/s1
InChIKeyYIPIQBAQNWOSLO-XOSVDWCYSA-N
XLogP5.08
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
The IUPAC name of 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid (CID 23805129) is 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid.
What is the SMILES notation for 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
The canonical SMILES for 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is CC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OB(O)C[C@H]2C1=C(C)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.
What is the InChIKey of 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
The InChIKey is YIPIQBAQNWOSLO-XOSVDWCYSA-N. The full InChI is InChI=1S/C29H37BClNO7/c1-3-18(14-19-9-10-20(33)15-23(19)31)8-11-24-26-17(2)13-21-27(22(26)16-30(38)39-24)29(37)32(28(21)36)12-6-4-5-7-25(34)35/h9-10,14-15,21-22,24,27,33,38H,3-8,11-13,16H2,1-2H3,(H,34,35)/b18-14+/t21-,22+,24-,27-/m1/s1.
What are the key properties of 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid?
6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid has a molecular weight of 557.88 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,6aR,9aS,9bR)-4-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-2-hydroxy-5-methyl-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid is sourced from PubChem (CID 23805129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).