(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

C25H31BClNO5 — CID 23806005

IUPAC(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCCCC1=C2B(O)O[C@H](c3ccc(O)cc3Cl)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C25H31BClNO5/c1-2-6-14-11-19-22(25(31)28(24(19)30)15-7-4-3-5-8-15)18-13-21(33-26(32)23(14)18)17-10-9-16(29)12-20(17)27/h9-10,12,15,18-19,21-22,29,32H,2-8,11,13H2,1H3/t18-,19-,21-,22+/m0/s1
InChIKeyPRTAGTWBYMKIPI-BLKABHOGSA-N
MW471.79 g/mol
LogP4.58
Rot. Bonds4

About (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione

(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (PubChem CID 23806005) has the molecular formula C25H31BClNO5 and a molecular weight of 471.79 g/mol. Its IUPAC name is (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
PubChem CID23806005
Molecular FormulaC25H31BClNO5
Molecular Weight471.79 g/mol
Exact Mass471.20
IUPAC Name(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
SMILESCCCC1=C2B(O)O[C@H](c3ccc(O)cc3Cl)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C25H31BClNO5/c1-2-6-14-11-19-22(25(31)28(24(19)30)15-7-4-3-5-8-15)18-13-21(33-26(32)23(14)18)17-10-9-16(29)12-20(17)27/h9-10,12,15,18-19,21-22,29,32H,2-8,11,13H2,1H3/t18-,19-,21-,22+/m0/s1
InChIKeyPRTAGTWBYMKIPI-BLKABHOGSA-N
XLogP4.58
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.79
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,8S,9aS,9bR)-2-cyclohexyl-8-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747751
(3aS,8S,9aS,9bR)-8-(5-bromo-2-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propan-2-yl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806016
methyl (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-6-hydroxy-1,3-dioxo-5-(phenoxymethyl)-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-2-carboxylate
CID 23834800
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-5-(methoxymethyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23834775
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-cyclohexyl-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670978
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23946892
6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid
CID 23834793
(4R,6aR,9aS,9bR)-8-cyclohexyl-2-hydroxy-4-[(E)-4-(4-hydroxy-3,5-dimethylphenyl)-3-methylbut-3-enyl]-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23862269
(3aS,8S,9aS,9bR)-6-hydroxy-8-(3-hydroxyphenyl)-2,5-dimethyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23747718
(3aS,8S,9aS,9bR)-5-ethyl-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-methyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23806021
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974690
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862914

Frequently Asked Questions

What is the IUPAC name of (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione (CID 23806005) is (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is CCCC1=C2B(O)O[C@H](c3ccc(O)cc3Cl)C[C@H]2[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
The InChIKey is PRTAGTWBYMKIPI-BLKABHOGSA-N. The full InChI is InChI=1S/C25H31BClNO5/c1-2-6-14-11-19-22(25(31)28(24(19)30)15-7-4-3-5-8-15)18-13-21(33-26(32)23(14)18)17-10-9-16(29)12-20(17)27/h9-10,12,15,18-19,21-22,29,32H,2-8,11,13H2,1H3/t18-,19-,21-,22+/m0/s1.
What are the key properties of (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione?
(3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione has a molecular weight of 471.79 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8S,9aS,9bR)-8-(2-chloro-4-hydroxyphenyl)-2-cyclohexyl-6-hydroxy-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 23806005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).